1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol

C20H30O2 — CID 162876282

IUPAC1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CO)CC(O)CC21C
InChIInChI=1S/C20H30O2/c1-13(2)14-5-7-17-15(9-14)6-8-18-19(3,12-21)10-16(22)11-20(17,18)4/h5,7,9,13,16,18,21-22H,6,8,10-12H2,1-4H3
InChIKeyUIPGEHOBGFGQCF-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.78
Rot. Bonds2

About 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol

1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol (PubChem CID 162876282) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol.

Molecular Properties

Compound Name1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol
PubChem CID162876282
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CO)CC(O)CC21C
InChIInChI=1S/C20H30O2/c1-13(2)14-5-7-17-15(9-14)6-8-18-19(3,12-21)10-16(22)11-20(17,18)4/h5,7,9,13,16,18,21-22H,6,8,10-12H2,1-4H3
InChIKeyUIPGEHOBGFGQCF-UHFFFAOYSA-N
XLogP3.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol?
The IUPAC name of 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol (CID 162876282) is 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol.
What is the SMILES notation for 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol?
The canonical SMILES for 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol is CC(C)c1ccc2c(c1)CCC1C(C)(CO)CC(O)CC21C.
What is the InChIKey of 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol?
The InChIKey is UIPGEHOBGFGQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)14-5-7-17-15(9-14)6-8-18-19(3,12-21)10-16(22)11-20(17,18)4/h5,7,9,13,16,18,21-22H,6,8,10-12H2,1-4H3.
What are the key properties of 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol?
1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol has a molecular weight of 302.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol is sourced from PubChem (CID 162876282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).