trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol

C26H44O3 — CID 91453123

IUPACtrans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C[C@@H]2CC[C@](C)([C@@H](C)CC[C@H](O)C(C)C)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H44O3/c1-17(2)23(28)12-11-18(3)26(7)14-13-21(25(26,5)6)10-8-9-20-15-22(27)16-24(29)19(20)4/h8-10,17-18,21-24,27-29H,4,11-16H2,1-3,5-7H3/t18-,21+,22+,23-,24-,26+/m0/s1
InChIKeyHMTGGANYDUYWRB-OMTSNREKSA-N
MW404.64 g/mol
LogP5.42
Rot. Bonds7

About trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91453123) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID91453123
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Nametrans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C[C@@H]2CC[C@](C)([C@@H](C)CC[C@H](O)C(C)C)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H44O3/c1-17(2)23(28)12-11-18(3)26(7)14-13-21(25(26,5)6)10-8-9-20-15-22(27)16-24(29)19(20)4/h8-10,17-18,21-24,27-29H,4,11-16H2,1-3,5-7H3/t18-,21+,22+,23-,24-,26+/m0/s1
InChIKeyHMTGGANYDUYWRB-OMTSNREKSA-N
XLogP5.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 11689951
trans-(1R,3R)-5-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
CID 87505239
trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
CID 11699104
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-(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
trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 59054948
(1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol
CID 143211178
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
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
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
(5E)-5-(3-methylbut-2-enylidene)-4-methylidenecyclohexane-1,3-diol
CID 21343832
(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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol (CID 91453123) is trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C[C@@H]2CC[C@](C)([C@@H](C)CC[C@H](O)C(C)C)C2(C)C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is HMTGGANYDUYWRB-OMTSNREKSA-N. The full InChI is InChI=1S/C26H44O3/c1-17(2)23(28)12-11-18(3)26(7)14-13-21(25(26,5)6)10-8-9-20-15-22(27)16-24(29)19(20)4/h8-10,17-18,21-24,27-29H,4,11-16H2,1-3,5-7H3/t18-,21+,22+,23-,24-,26+/m0/s1.
What are the key properties of trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 404.64 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91453123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).