(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

C19H32O4 — CID 122536963

IUPAC(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2[C@@H](OCO)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C
InChIInChI=1S/C19H32O4/c1-12-4-5-14-17(23-11-20)15(7-9-18(12,14)2)19(3)8-6-13(21)10-16(19)22/h13-17,20-22H,1,4-11H2,2-3H3/t13-,14?,15?,16-,17+,18+,19+/m0/s1
InChIKeyUYDGIDSGWCRWRY-UWOBYKIKSA-N
MW324.46 g/mol
LogP2.62
Rot. Bonds3

About (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 122536963) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID122536963
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2[C@@H](OCO)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C
InChIInChI=1S/C19H32O4/c1-12-4-5-14-17(23-11-20)15(7-9-18(12,14)2)19(3)8-6-13(21)10-16(19)22/h13-17,20-22H,1,4-11H2,2-3H3/t13-,14?,15?,16-,17+,18+,19+/m0/s1
InChIKeyUYDGIDSGWCRWRY-UWOBYKIKSA-N
XLogP2.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838133
[(7aS)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(1S,3S,4R)-4-[(4S,7aS)-4-hydroxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 159347701
(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol
CID 129044642
4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838165
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid
CID 160553347
(1S,3S,4R)-4-[(4R,7aR)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 11176962
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcyanamide
CID 86269918
(1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 11372932

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The IUPAC name of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 122536963) is (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CCC2[C@@H](OCO)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The InChIKey is UYDGIDSGWCRWRY-UWOBYKIKSA-N. The full InChI is InChI=1S/C19H32O4/c1-12-4-5-14-17(23-11-20)15(7-9-18(12,14)2)19(3)8-6-13(21)10-16(19)22/h13-17,20-22H,1,4-11H2,2-3H3/t13-,14?,15?,16-,17+,18+,19+/m0/s1.
What are the key properties of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 324.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 122536963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).