1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone

C19H26O3 — CID 75059730

IUPAC1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1O)CCC1C(C)(CO)CCCC21C
InChIInChI=1S/C19H26O3/c1-12(21)13-5-7-15-14(17(13)22)6-8-16-18(2,11-20)9-4-10-19(15,16)3/h5,7,16,20,22H,4,6,8-11H2,1-3H3
InChIKeySCBOXKWNMLKNHA-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.60
Rot. Bonds2

About 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone

1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone (PubChem CID 75059730) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
PubChem CID75059730
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1O)CCC1C(C)(CO)CCCC21C
InChIInChI=1S/C19H26O3/c1-12(21)13-5-7-15-14(17(13)22)6-8-16-18(2,11-20)9-4-10-19(15,16)3/h5,7,16,20,22H,4,6,8-11H2,1-3H3
InChIKeySCBOXKWNMLKNHA-UHFFFAOYSA-N
XLogP3.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
The IUPAC name of 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone (CID 75059730) is 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone.
What is the SMILES notation for 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
The canonical SMILES for 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone is CC(=O)c1ccc2c(c1O)CCC1C(C)(CO)CCCC21C.
What is the InChIKey of 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
The InChIKey is SCBOXKWNMLKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-12(21)13-5-7-15-14(17(13)22)6-8-16-18(2,11-20)9-4-10-19(15,16)3/h5,7,16,20,22H,4,6,8-11H2,1-3H3.
What are the key properties of 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone?
1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone has a molecular weight of 302.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone is sourced from PubChem (CID 75059730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).