(2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol

C20H34O4 — CID 90424172

IUPAC(2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol
SMILESCC1(C)C2=C(C[C@H]1O)[C@H](CO)[C@@H]([C@]1(C)CC[C@H](O)C[C@@H]1CO)CC2
InChIInChI=1S/C20H34O4/c1-19(2)16-4-5-17(15(11-22)14(16)9-18(19)24)20(3)7-6-13(23)8-12(20)10-21/h12-13,15,17-18,21-24H,4-11H2,1-3H3/t12-,13+,15+,17+,18-,20-/m1/s1
InChIKeyKCSUBYIMPOWBDK-RYVDYMMMSA-N
MW338.49 g/mol
LogP2.25
Rot. Bonds3

About (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol

(2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol (PubChem CID 90424172) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol.

Molecular Properties

Compound Name(2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol
PubChem CID90424172
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol
SMILESCC1(C)C2=C(C[C@H]1O)[C@H](CO)[C@@H]([C@]1(C)CC[C@H](O)C[C@@H]1CO)CC2
InChIInChI=1S/C20H34O4/c1-19(2)16-4-5-17(15(11-22)14(16)9-18(19)24)20(3)7-6-13(23)8-12(20)10-21/h12-13,15,17-18,21-24H,4-11H2,1-3H3/t12-,13+,15+,17+,18-,20-/m1/s1
InChIKeyKCSUBYIMPOWBDK-RYVDYMMMSA-N
XLogP2.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 123848329
[(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
azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
CID 11166706
(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
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
(1S,3S,4R)-4-[(1E,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 70801793
(1S,3S,4S)-4-[1-(aminomethyl)-5,5-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]iodinin-2-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 163654611
[(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
(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 86273708
azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate
CID 11177418
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-ethylurea
CID 90423314

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol?
The IUPAC name of (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol (CID 90424172) is (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol.
What is the SMILES notation for (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol?
The canonical SMILES for (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol is CC1(C)C2=C(C[C@H]1O)[C@H](CO)[C@@H]([C@]1(C)CC[C@H](O)C[C@@H]1CO)CC2.
What is the InChIKey of (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol?
The InChIKey is KCSUBYIMPOWBDK-RYVDYMMMSA-N. The full InChI is InChI=1S/C20H34O4/c1-19(2)16-4-5-17(15(11-22)14(16)9-18(19)24)20(3)7-6-13(23)8-12(20)10-21/h12-13,15,17-18,21-24H,4-11H2,1-3H3/t12-,13+,15+,17+,18-,20-/m1/s1.
What are the key properties of (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol?
(2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol has a molecular weight of 338.49 g/mol, XLogP of 2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol is sourced from PubChem (CID 90424172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).