2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one

C30H48O5 — CID 89141388

IUPAC2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one
SMILESCC(COOCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12)OC(C)C(=O)CCCCO
InChIInChI=1S/C30H48O5/c1-21(2)24-11-13-26-25(18-24)12-14-28-29(5,15-9-16-30(26,28)6)20-34-33-19-22(3)35-23(4)27(32)10-7-8-17-31/h11,13,18,21-23,28,31H,7-10,12,14-17,19-20H2,1-6H3
InChIKeyHGRXGFMORVSJCJ-UHFFFAOYSA-N
MW488.71 g/mol
LogP6.29
Rot. Bonds13

About 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one

2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one (PubChem CID 89141388) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one.

Molecular Properties

Compound Name2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one
PubChem CID89141388
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one
SMILESCC(COOCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12)OC(C)C(=O)CCCCO
InChIInChI=1S/C30H48O5/c1-21(2)24-11-13-26-25(18-24)12-14-28-29(5,15-9-16-30(26,28)6)20-34-33-19-22(3)35-23(4)27(32)10-7-8-17-31/h11,13,18,21-23,28,31H,7-10,12,14-17,19-20H2,1-6H3
InChIKeyHGRXGFMORVSJCJ-UHFFFAOYSA-N
XLogP6.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one?
The IUPAC name of 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one (CID 89141388) is 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one.
What is the SMILES notation for 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one?
The canonical SMILES for 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one is CC(COOCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12)OC(C)C(=O)CCCCO.
What is the InChIKey of 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one?
The InChIKey is HGRXGFMORVSJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O5/c1-21(2)24-11-13-26-25(18-24)12-14-28-29(5,15-9-16-30(26,28)6)20-34-33-19-22(3)35-23(4)27(32)10-7-8-17-31/h11,13,18,21-23,28,31H,7-10,12,14-17,19-20H2,1-6H3.
What are the key properties of 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one?
2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one has a molecular weight of 488.71 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylperoxy]propan-2-yloxy]-7-hydroxyheptan-3-one is sourced from PubChem (CID 89141388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).