(4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one

C22H31IO3 — CID 171450104

IUPAC(4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
SMILESCOc1c(C(C)C)cc2c(c1OC)[C@@]1(CI)CCCC(C)(C)[C@@H]1C(=O)C2
InChIInChI=1S/C22H31IO3/c1-13(2)15-10-14-11-16(24)20-21(3,4)8-7-9-22(20,12-23)17(14)19(26-6)18(15)25-5/h10,13,20H,7-9,11-12H2,1-6H3/t20-,22-/m0/s1
InChIKeyQHWUBGVKULLYDX-UNMCSNQZSA-N
MW470.39 g/mol
LogP5.45
Rot. Bonds4

About (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one

(4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one (PubChem CID 171450104) has the molecular formula C22H31IO3 and a molecular weight of 470.39 g/mol. Its IUPAC name is (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one.

Molecular Properties

Compound Name(4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
PubChem CID171450104
Molecular FormulaC22H31IO3
Molecular Weight470.39 g/mol
Exact Mass470.13
IUPAC Name(4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
SMILESCOc1c(C(C)C)cc2c(c1OC)[C@@]1(CI)CCCC(C)(C)[C@@H]1C(=O)C2
InChIInChI=1S/C22H31IO3/c1-13(2)15-10-14-11-16(24)20-21(3,4)8-7-9-22(20,12-23)17(14)19(26-6)18(15)25-5/h10,13,20H,7-9,11-12H2,1-6H3/t20-,22-/m0/s1
InChIKeyQHWUBGVKULLYDX-UNMCSNQZSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
The IUPAC name of (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one (CID 171450104) is (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one.
What is the SMILES notation for (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
The canonical SMILES for (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one is COc1c(C(C)C)cc2c(c1OC)[C@@]1(CI)CCCC(C)(C)[C@@H]1C(=O)C2.
What is the InChIKey of (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
The InChIKey is QHWUBGVKULLYDX-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H31IO3/c1-13(2)15-10-14-11-16(24)20-21(3,4)8-7-9-22(20,12-23)17(14)19(26-6)18(15)25-5/h10,13,20H,7-9,11-12H2,1-6H3/t20-,22-/m0/s1.
What are the key properties of (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
(4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one has a molecular weight of 470.39 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one is sourced from PubChem (CID 171450104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).