(4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one

C20H30O — CID 91741017

IUPAC(4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one
SMILESCC(C)C1=CC2=CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m0/s1
InChIKeyBOPYLVIBVAFZAH-ABSDTBQOSA-N
MW286.46 g/mol
LogP5.32
Rot. Bonds1

About (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one

(4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one (PubChem CID 91741017) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one
PubChem CID91741017
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one
SMILESCC(C)C1=CC2=CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m0/s1
InChIKeyBOPYLVIBVAFZAH-ABSDTBQOSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one (CID 91741017) is (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one is CC(C)C1=CC2=CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
The InChIKey is BOPYLVIBVAFZAH-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m0/s1.
What are the key properties of (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
(4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one is sourced from PubChem (CID 91741017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).