(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol

C19H32O2 — CID 155541690

IUPAC(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol
SMILESC/C1=C\[C@@H]2[C@@H](C(C)C)CC[C@H](C)[C@@]2(O)C/C=C/[C@H](O)CC1
InChIInChI=1S/C19H32O2/c1-13(2)17-10-8-15(4)19(21)11-5-6-16(20)9-7-14(3)12-18(17)19/h5-6,12-13,15-18,20-21H,7-11H2,1-4H3/b6-5+,14-12+/t15-,16-,17+,18+,19-/m0/s1
InChIKeyRNSIBOMYCYEZOD-MGCDYOJBSA-N
MW292.46 g/mol
LogP4.08
Rot. Bonds1

About (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol

(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol (PubChem CID 155541690) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol.

Molecular Properties

Compound Name(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol
PubChem CID155541690
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol
SMILESC/C1=C\[C@@H]2[C@@H](C(C)C)CC[C@H](C)[C@@]2(O)C/C=C/[C@H](O)CC1
InChIInChI=1S/C19H32O2/c1-13(2)17-10-8-15(4)19(21)11-5-6-16(20)9-7-14(3)12-18(17)19/h5-6,12-13,15-18,20-21H,7-11H2,1-4H3/b6-5+,14-12+/t15-,16-,17+,18+,19-/m0/s1
InChIKeyRNSIBOMYCYEZOD-MGCDYOJBSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol?
The IUPAC name of (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol (CID 155541690) is (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol.
What is the SMILES notation for (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol?
The canonical SMILES for (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol is C/C1=C\[C@@H]2[C@@H](C(C)C)CC[C@H](C)[C@@]2(O)C/C=C/[C@H](O)CC1.
What is the InChIKey of (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol?
The InChIKey is RNSIBOMYCYEZOD-MGCDYOJBSA-N. The full InChI is InChI=1S/C19H32O2/c1-13(2)17-10-8-15(4)19(21)11-5-6-16(20)9-7-14(3)12-18(17)19/h5-6,12-13,15-18,20-21H,7-11H2,1-4H3/b6-5+,14-12+/t15-,16-,17+,18+,19-/m0/s1.
What are the key properties of (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol?
(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol has a molecular weight of 292.46 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol is sourced from PubChem (CID 155541690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).