(3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol

C20H32O2 — CID 15984874

IUPAC(3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)C[C@@H](O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h5,13,16-17,21-22H,6-12H2,1-4H3/t16-,17-,19-,20-/m1/s1
InChIKeyGFZSHOQXBNKSKL-HNBVOPMISA-N
MW304.47 g/mol
LogP4.23
Rot. Bonds2

About (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol

(3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol (PubChem CID 15984874) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name(3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol
PubChem CID15984874
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)C[C@@H](O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h5,13,16-17,21-22H,6-12H2,1-4H3/t16-,17-,19-,20-/m1/s1
InChIKeyGFZSHOQXBNKSKL-HNBVOPMISA-N
XLogP4.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol with MolForge

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Related Compounds

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7beta,27-Dihydroxycholesterol
CID 52931518
14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol
CID 5318414
(24S)-cholest-5-ene-3beta,7alpha,24-triol
CID 11954196
7-Hydroxycholesterol
CID 15571093
Emericolin B
CID 6480208
Ph94b
CID 9925482
2-Cyclohexen-1-ol, 2,6-dimethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 90092947
7a-Hydroxycholesterol
CID 53477732

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol?
The IUPAC name of (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol (CID 15984874) is (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol.
What is the SMILES notation for (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol?
The canonical SMILES for (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol is CC(C)C1=C2[C@H]3CC=C(CO)C[C@@H](O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol?
The InChIKey is GFZSHOQXBNKSKL-HNBVOPMISA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h5,13,16-17,21-22H,6-12H2,1-4H3/t16-,17-,19-,20-/m1/s1.
What are the key properties of (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol?
(3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol has a molecular weight of 304.47 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-6-ol is sourced from PubChem (CID 15984874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).