trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C34H50O3 — CID 24883478

IUPACtrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24?,25?,26?,28-,29+,30-,31-,32-,33-,34?/m1/s1
InChIKeyXEQPVMGAXBNZAH-MOOYDNKRSA-N
MW506.77 g/mol
LogP6.90
Rot. Bonds5

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 24883478) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID24883478
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24?,25?,26?,28-,29+,30-,31-,32-,33-,34?/m1/s1
InChIKeyXEQPVMGAXBNZAH-MOOYDNKRSA-N
XLogP6.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,6R)-7-(1-adamantyl)-6-hydroxyhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 102080224
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123892950
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S,6R)-6-hydroxyhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 90828486
1-[1-[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]hexan-1-one
CID 91566421
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329
S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate
CID 123310995
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-7-(1-adamantyl)-6-hydroxyhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 71563371
(3R)-5-[(2E)-2-[(1R)-1-[(6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143831316
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 25025381
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 58386219
1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]propan-1-one
CID 57239197

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 24883478) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is XEQPVMGAXBNZAH-MOOYDNKRSA-N. The full InChI is InChI=1S/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24?,25?,26?,28-,29+,30-,31-,32-,33-,34?/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 506.77 g/mol, XLogP of 6.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 24883478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).