(3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol

C20H32O2 — CID 162959114

IUPAC(3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
SMILESC=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@@H](O)/C(C)=C\C[C@H]1O
InChIInChI=1S/C20H32O2/c1-13(2)16-10-11-20(5)12-19(22)15(4)7-9-18(21)14(3)6-8-17(16)20/h7,17-19,21-22H,3,6,8-12H2,1-2,4-5H3/b15-7-/t17-,18-,19-,20+/m1/s1
InChIKeyNIOCAVKAQAULTR-NOTDSPQASA-N
MW304.47 g/mol
LogP4.54
Rot. Bonds

About (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol

(3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol (PubChem CID 162959114) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol.

Molecular Properties

Compound Name(3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
PubChem CID162959114
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
SMILESC=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@@H](O)/C(C)=C\C[C@H]1O
InChIInChI=1S/C20H32O2/c1-13(2)16-10-11-20(5)12-19(22)15(4)7-9-18(21)14(3)6-8-17(16)20/h7,17-19,21-22H,3,6,8-12H2,1-2,4-5H3/b15-7-/t17-,18-,19-,20+/m1/s1
InChIKeyNIOCAVKAQAULTR-NOTDSPQASA-N
XLogP4.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
The IUPAC name of (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol (CID 162959114) is (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol.
What is the SMILES notation for (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
The canonical SMILES for (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol is C=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@@H](O)/C(C)=C\C[C@H]1O.
What is the InChIKey of (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
The InChIKey is NIOCAVKAQAULTR-NOTDSPQASA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)16-10-11-20(5)12-19(22)15(4)7-9-18(21)14(3)6-8-17(16)20/h7,17-19,21-22H,3,6,8-12H2,1-2,4-5H3/b15-7-/t17-,18-,19-,20+/m1/s1.
What are the key properties of (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
(3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol has a molecular weight of 304.47 g/mol, XLogP of 4.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol is sourced from PubChem (CID 162959114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).