(3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol

C20H32O — CID 101348970

IUPAC(3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
SMILESCC1=C[C@H](O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@H]2CC1
InChIInChI=1S/C20H32O/c1-13(2)15-8-9-19(4)10-11-20(5)16(18(15)19)7-6-14(3)12-17(20)21/h12-13,16-17,21H,6-11H2,1-5H3/t16-,17+,19-,20-/m1/s1
InChIKeyZTGGPQBJLZKPHO-PIKOESSRSA-N
MW288.48 g/mol
LogP5.26
Rot. Bonds1

About (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol

(3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol (PubChem CID 101348970) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name(3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
PubChem CID101348970
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
SMILESCC1=C[C@H](O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@H]2CC1
InChIInChI=1S/C20H32O/c1-13(2)15-8-9-19(4)10-11-20(5)16(18(15)19)7-6-14(3)12-17(20)21/h12-13,16-17,21H,6-11H2,1-5H3/t16-,17+,19-,20-/m1/s1
InChIKeyZTGGPQBJLZKPHO-PIKOESSRSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol?
The IUPAC name of (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol (CID 101348970) is (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol.
What is the SMILES notation for (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol?
The canonical SMILES for (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol is CC1=C[C@H](O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@H]2CC1.
What is the InChIKey of (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol?
The InChIKey is ZTGGPQBJLZKPHO-PIKOESSRSA-N. The full InChI is InChI=1S/C20H32O/c1-13(2)15-8-9-19(4)10-11-20(5)16(18(15)19)7-6-14(3)12-17(20)21/h12-13,16-17,21H,6-11H2,1-5H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol?
(3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol has a molecular weight of 288.48 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol is sourced from PubChem (CID 101348970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).