(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H28O2 — CID 163189125

IUPAC(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCCc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@]21CO
InChIInChI=1S/C20H28O2/c1-5-14-13(2)7-8-15-18(14)16(22)11-17-19(3,4)9-6-10-20(15,17)12-21/h7-8,17,21H,5-6,9-12H2,1-4H3/t17-,20+/m1/s1
InChIKeyLTMSQDYUIGDXRE-XLIONFOSSA-N
MW300.44 g/mol
LogP4.20
Rot. Bonds2

About (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 163189125) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID163189125
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCCc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@]21CO
InChIInChI=1S/C20H28O2/c1-5-14-13(2)7-8-15-18(14)16(22)11-17-19(3,4)9-6-10-20(15,17)12-21/h7-8,17,21H,5-6,9-12H2,1-4H3/t17-,20+/m1/s1
InChIKeyLTMSQDYUIGDXRE-XLIONFOSSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Related Compounds

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Danshenxinkun A
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5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
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CID 15618

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 163189125) is (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CCc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@]21CO.
What is the InChIKey of (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is LTMSQDYUIGDXRE-XLIONFOSSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-14-13(2)7-8-15-18(14)16(22)11-17-19(3,4)9-6-10-20(15,17)12-21/h7-8,17,21H,5-6,9-12H2,1-4H3/t17-,20+/m1/s1.
What are the key properties of (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 300.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 163189125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).