trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol

C29H48O3S — CID 54221282

IUPACtrans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H](CC)CC[C@@H]23)C[C@](O)(SCCCC(O)(CC)CC)C[C@@H]1O
InChIInChI=1S/C29H48O3S/c1-6-24-14-15-25-22(11-9-16-27(24,25)5)12-13-23-19-29(32,20-26(30)21(23)4)33-18-10-17-28(31,7-2)8-3/h12-13,24-26,30-32H,4,6-11,14-20H2,1-3,5H3/t24-,25-,26-,27+,29-/m0/s1
InChIKeyQCTQNGHQHVMKEU-AFBVCZJXSA-N
MW476.77 g/mol
LogP6.93
Rot. Bonds9

About trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol

trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol (PubChem CID 54221282) has the molecular formula C29H48O3S and a molecular weight of 476.77 g/mol. Its IUPAC name is trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol
PubChem CID54221282
Molecular FormulaC29H48O3S
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Nametrans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H](CC)CC[C@@H]23)C[C@](O)(SCCCC(O)(CC)CC)C[C@@H]1O
InChIInChI=1S/C29H48O3S/c1-6-24-14-15-25-22(11-9-16-27(24,25)5)12-13-23-19-29(32,20-26(30)21(23)4)33-18-10-17-28(31,7-2)8-3/h12-13,24-26,30-32H,4,6-11,14-20H2,1-3,5H3/t24-,25-,26-,27+,29-/m0/s1
InChIKeyQCTQNGHQHVMKEU-AFBVCZJXSA-N
XLogP6.93
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide
CID 91518277
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54326530
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90752096
(4E,7aR)-1-ethyl-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647453
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 90894159
tert-butyl 4-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]sulfanylbutanoate
CID 91545534
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24744036
trans-(1R,3S)-5-[2-[(3aS,7aR)-1-(7-ethyl-7-hydroxynon-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90936094
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88596259
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4,6-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10367721
2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
CID 89191868
(3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,1,3-triol
CID 88818597

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol (CID 54221282) is trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H](CC)CC[C@@H]23)C[C@](O)(SCCCC(O)(CC)CC)C[C@@H]1O.
What is the InChIKey of trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol?
The InChIKey is QCTQNGHQHVMKEU-AFBVCZJXSA-N. The full InChI is InChI=1S/C29H48O3S/c1-6-24-14-15-25-22(11-9-16-27(24,25)5)12-13-23-19-29(32,20-26(30)21(23)4)33-18-10-17-28(31,7-2)8-3/h12-13,24-26,30-32H,4,6-11,14-20H2,1-3,5H3/t24-,25-,26-,27+,29-/m0/s1.
What are the key properties of trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol?
trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol has a molecular weight of 476.77 g/mol, XLogP of 6.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 54221282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).