(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one

C23H28O2 — CID 1378996

IUPAC(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one
SMILESC[C@@]1(c2ccccc2)OC(=O)[C@@H]2[C@H]1[C@H]1CCCCC1=C1CCCC[C@H]12
InChIInChI=1S/C23H28O2/c1-23(15-9-3-2-4-10-15)21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22(24)25-23/h2-4,9-10,18-21H,5-8,11-14H2,1H3/t18-,19+,20+,21-,23+/m1/s1
InChIKeyMULDAFDMOJEJEP-MKQKURRLSA-N
MW336.47 g/mol
LogP5.38
Rot. Bonds1

About (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one

(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one (PubChem CID 1378996) has the molecular formula C23H28O2 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one.

Molecular Properties

Compound Name(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one
PubChem CID1378996
Molecular FormulaC23H28O2
Molecular Weight336.47 g/mol
Exact Mass336.21
IUPAC Name(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one
SMILESC[C@@]1(c2ccccc2)OC(=O)[C@@H]2[C@H]1[C@H]1CCCCC1=C1CCCC[C@H]12
InChIInChI=1S/C23H28O2/c1-23(15-9-3-2-4-10-15)21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22(24)25-23/h2-4,9-10,18-21H,5-8,11-14H2,1H3/t18-,19+,20+,21-,23+/m1/s1
InChIKeyMULDAFDMOJEJEP-MKQKURRLSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one?
The IUPAC name of (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one (CID 1378996) is (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one.
What is the SMILES notation for (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one?
The canonical SMILES for (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one is C[C@@]1(c2ccccc2)OC(=O)[C@@H]2[C@H]1[C@H]1CCCCC1=C1CCCC[C@H]12.
What is the InChIKey of (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one?
The InChIKey is MULDAFDMOJEJEP-MKQKURRLSA-N. The full InChI is InChI=1S/C23H28O2/c1-23(15-9-3-2-4-10-15)21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22(24)25-23/h2-4,9-10,18-21H,5-8,11-14H2,1H3/t18-,19+,20+,21-,23+/m1/s1.
What are the key properties of (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one?
(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one has a molecular weight of 336.47 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one is sourced from PubChem (CID 1378996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).