(4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one

C19H26O2 — CID 68580794

IUPAC(4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one
SMILESC/C=C/C[C@@]12CCC(=O)C[C@H]1CCC1=C2CC=C(OC)C1
InChIInChI=1S/C19H26O2/c1-3-4-10-19-11-9-16(20)13-15(19)6-5-14-12-17(21-2)7-8-18(14)19/h3-4,7,15H,5-6,8-13H2,1-2H3/b4-3+/t15-,19-/m1/s1
InChIKeySJHDJAFBDNEZPK-QSYSNMATSA-N
MW286.42 g/mol
LogP4.72
Rot. Bonds3

About (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one

(4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one (PubChem CID 68580794) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one
PubChem CID68580794
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one
SMILESC/C=C/C[C@@]12CCC(=O)C[C@H]1CCC1=C2CC=C(OC)C1
InChIInChI=1S/C19H26O2/c1-3-4-10-19-11-9-16(20)13-15(19)6-5-14-12-17(21-2)7-8-18(14)19/h3-4,7,15H,5-6,8-13H2,1-2H3/b4-3+/t15-,19-/m1/s1
InChIKeySJHDJAFBDNEZPK-QSYSNMATSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one (CID 68580794) is (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one is C/C=C/C[C@@]12CCC(=O)C[C@H]1CCC1=C2CC=C(OC)C1.
What is the InChIKey of (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is SJHDJAFBDNEZPK-QSYSNMATSA-N. The full InChI is InChI=1S/C19H26O2/c1-3-4-10-19-11-9-16(20)13-15(19)6-5-14-12-17(21-2)7-8-18(14)19/h3-4,7,15H,5-6,8-13H2,1-2H3/b4-3+/t15-,19-/m1/s1.
What are the key properties of (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one?
(4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 286.42 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-4a-[(E)-but-2-enyl]-7-methoxy-1,3,4,5,8,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 68580794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).