trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H44O4 — CID 54068456

IUPACtrans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCOC(CC)CO)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H44O4/c1-5-23(17-28)31-14-12-18(2)24-10-11-25-20(7-6-13-27(24,25)4)8-9-21-15-22(29)16-26(30)19(21)3/h8-9,18,22-26,28-30H,3,5-7,10-17H2,1-2,4H3/t18-,22-,23?,24-,25?,26+,27-/m1/s1
InChIKeyMESIWIYNUGQBEX-BSCNBFMKSA-N
MW432.65 g/mol
LogP4.94
Rot. Bonds8

About trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 54068456) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID54068456
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCOC(CC)CO)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H44O4/c1-5-23(17-28)31-14-12-18(2)24-10-11-25-20(7-6-13-27(24,25)4)8-9-21-15-22(29)16-26(30)19(21)3/h8-9,18,22-26,28-30H,3,5-7,10-17H2,1-2,4H3/t18-,22-,23?,24-,25?,26+,27-/m1/s1
InChIKeyMESIWIYNUGQBEX-BSCNBFMKSA-N
XLogP4.94
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 76900454
(5Z)-5-[(2E)-2-[1-(5-cyclopropyl-5-hydroxypentan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 131673861
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87775809
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171156750
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 5283723
cis-(1R,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-1,3-diol;hydrate
CID 88711184

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 54068456) is trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCOC(CC)CO)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is MESIWIYNUGQBEX-BSCNBFMKSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-23(17-28)31-14-12-18(2)24-10-11-25-20(7-6-13-27(24,25)4)8-9-21-15-22(29)16-26(30)19(21)3/h8-9,18,22-26,28-30H,3,5-7,10-17H2,1-2,4H3/t18-,22-,23?,24-,25?,26+,27-/m1/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 432.65 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-4-(1-hydroxybutan-2-yloxy)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 54068456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).