(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C28H44O3 — CID 134931170

IUPAC(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC3(C)OCCO3)CC[C@@H]12
InChIInChI=1S/C28H44O3/c1-20-9-12-24(29)19-23(20)11-10-22-8-6-15-27(3)25(13-14-26(22)27)21(2)7-5-16-28(4)30-17-18-31-28/h10-11,21,24-26,29H,1,5-9,12-19H2,2-4H3/b22-10+,23-11-/t21-,24+,25-,26+,27-/m1/s1
InChIKeyOENDLORDYIKLHJ-YMKPWUIQSA-N
MW428.66 g/mol
LogP6.73
Rot. Bonds6

About (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 134931170) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID134931170
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC3(C)OCCO3)CC[C@@H]12
InChIInChI=1S/C28H44O3/c1-20-9-12-24(29)19-23(20)11-10-22-8-6-15-27(3)25(13-14-26(22)27)21(2)7-5-16-28(4)30-17-18-31-28/h10-11,21,24-26,29H,1,5-9,12-19H2,2-4H3/b22-10+,23-11-/t21-,24+,25-,26+,27-/m1/s1
InChIKeyOENDLORDYIKLHJ-YMKPWUIQSA-N
XLogP6.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 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

25-Hydroxyvitamin D3
CID 5283731
Secalciferol
CID 5283748
20S-Hydroxyvitamin D3
CID 46938678
Npc270931
CID 12895043
(epsilonR,1R,3aS,4E,7aR)-4-((2Z)-2-((5S)-5-Hydroxy-2-(methylene-d2)cyclohexylidene)ethylidene-2-d)octahydro-alpha,alpha,epsilon,7a-tetramethyl-1H-indene-1-pentanol
CID 71314475
25,26-dihydroxyvitamin D
CID 53477727
(2S,4R)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4-diol
CID 127049261
(2S,4S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4-diol
CID 127049581
22-Hydroxyvitamin D3
CID 24779649
24,25-Dihydroxycholecalciferol
CID 6434253
Calcifediol (USAN:USP:INN:BAN)
CID 6441383
Dedrogyl
CID 5353325

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 134931170) is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC3(C)OCCO3)CC[C@@H]12.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is OENDLORDYIKLHJ-YMKPWUIQSA-N. The full InChI is InChI=1S/C28H44O3/c1-20-9-12-24(29)19-23(20)11-10-22-8-6-15-27(3)25(13-14-26(22)27)21(2)7-5-16-28(4)30-17-18-31-28/h10-11,21,24-26,29H,1,5-9,12-19H2,2-4H3/b22-10+,23-11-/t21-,24+,25-,26+,27-/m1/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 428.66 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 134931170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).