[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate

C20H26O3 — CID 11099064

IUPAC[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate
SMILESCC(C)c1ccc2c(c1)C(=O)CC1[C@](C)(OC=O)CCC[C@]21C
InChIInChI=1S/C20H26O3/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(16,3)8-5-9-20(18,4)23-12-21/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3/t18?,19-,20-/m1/s1
InChIKeyQPIVNAGNHBOZOZ-FXJNCMGBSA-N
MW314.43 g/mol
LogP4.39
Rot. Bonds3

About [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate

[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate (PubChem CID 11099064) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate.

Molecular Properties

Compound Name[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate
PubChem CID11099064
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate
SMILESCC(C)c1ccc2c(c1)C(=O)CC1[C@](C)(OC=O)CCC[C@]21C
InChIInChI=1S/C20H26O3/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(16,3)8-5-9-20(18,4)23-12-21/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3/t18?,19-,20-/m1/s1
InChIKeyQPIVNAGNHBOZOZ-FXJNCMGBSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 101109039
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10543293
(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid
CID 56970646
(1S,2S,4aS,10aR)-2-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 169283356
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 14827273
3,3-dimethyl-6-propan-2-yl-2H-inden-1-one
CID 79837737
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 92522923
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
6-propan-2-ylspiro[2H-indene-3,1'-cyclopropane]-1-one
CID 83753374

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate?
The IUPAC name of [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate (CID 11099064) is [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate.
What is the SMILES notation for [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate?
The canonical SMILES for [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate is CC(C)c1ccc2c(c1)C(=O)CC1[C@](C)(OC=O)CCC[C@]21C.
What is the InChIKey of [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate?
The InChIKey is QPIVNAGNHBOZOZ-FXJNCMGBSA-N. The full InChI is InChI=1S/C20H26O3/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(16,3)8-5-9-20(18,4)23-12-21/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3/t18?,19-,20-/m1/s1.
What are the key properties of [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate?
[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate has a molecular weight of 314.43 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate is sourced from PubChem (CID 11099064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).