(4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C23H28O3 — CID 59886396

IUPAC(4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC1(O)CC[C@@]2(Cc3ccccc3)c3ccc(COO)cc3CCC2C1
InChIInChI=1S/C23H28O3/c1-22(24)11-12-23(14-17-5-3-2-4-6-17)20(15-22)9-8-19-13-18(16-26-25)7-10-21(19)23/h2-7,10,13,20,24-25H,8-9,11-12,14-16H2,1H3/t20?,22?,23-/m0/s1
InChIKeyIQVBUUQRUDAEPQ-SDVLMSEASA-N
MW352.47 g/mol
LogP4.65
Rot. Bonds4

About (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 59886396) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID59886396
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC1(O)CC[C@@]2(Cc3ccccc3)c3ccc(COO)cc3CCC2C1
InChIInChI=1S/C23H28O3/c1-22(24)11-12-23(14-17-5-3-2-4-6-17)20(15-22)9-8-19-13-18(16-26-25)7-10-21(19)23/h2-7,10,13,20,24-25H,8-9,11-12,14-16H2,1H3/t20?,22?,23-/m0/s1
InChIKeyIQVBUUQRUDAEPQ-SDVLMSEASA-N
XLogP4.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 59886396) is (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CC1(O)CC[C@@]2(Cc3ccccc3)c3ccc(COO)cc3CCC2C1.
What is the InChIKey of (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is IQVBUUQRUDAEPQ-SDVLMSEASA-N. The full InChI is InChI=1S/C23H28O3/c1-22(24)11-12-23(14-17-5-3-2-4-6-17)20(15-22)9-8-19-13-18(16-26-25)7-10-21(19)23/h2-7,10,13,20,24-25H,8-9,11-12,14-16H2,1H3/t20?,22?,23-/m0/s1.
What are the key properties of (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 352.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-benzyl-7-(hydroperoxymethyl)-2-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 59886396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).