(2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C25H28O2 — CID 68581594

IUPAC(2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(CO)cc3CC[C@@H]2C1
InChIInChI=1S/C25H28O2/c1-2-12-24(27)13-14-25(16-19-6-4-3-5-7-19)22(17-24)10-9-21-15-20(18-26)8-11-23(21)25/h3-8,11,15,22,26-27H,9-10,13-14,16-18H2,1H3/t22-,24-,25+/m1/s1
InChIKeyINCDJLNGUOBKLP-GPXOXTDOSA-N
MW360.50 g/mol
LogP4.16
Rot. Bonds3

About (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68581594) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68581594
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name(2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(CO)cc3CC[C@@H]2C1
InChIInChI=1S/C25H28O2/c1-2-12-24(27)13-14-25(16-19-6-4-3-5-7-19)22(17-24)10-9-21-15-20(18-26)8-11-23(21)25/h3-8,11,15,22,26-27H,9-10,13-14,16-18H2,1H3/t22-,24-,25+/m1/s1
InChIKeyINCDJLNGUOBKLP-GPXOXTDOSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68581594) is (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(CO)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is INCDJLNGUOBKLP-GPXOXTDOSA-N. The full InChI is InChI=1S/C25H28O2/c1-2-12-24(27)13-14-25(16-19-6-4-3-5-7-19)22(17-24)10-9-21-15-20(18-26)8-11-23(21)25/h3-8,11,15,22,26-27H,9-10,13-14,16-18H2,1H3/t22-,24-,25+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 360.50 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-7-(hydroxymethyl)-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68581594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).