[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate

C22H32O3 — CID 52945977

IUPAC[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)18(16)12-19(17)25-15(3)24/h11-12,14,20,23H,6-10,13H2,1-5H3/t20-,21-,22+/m0/s1
InChIKeyBNZJGBGPSWQEAU-FDFHNCONSA-N
MW344.50 g/mol
LogP4.74
Rot. Bonds3

About [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate

[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate (PubChem CID 52945977) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
PubChem CID52945977
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)18(16)12-19(17)25-15(3)24/h11-12,14,20,23H,6-10,13H2,1-5H3/t20-,21-,22+/m0/s1
InChIKeyBNZJGBGPSWQEAU-FDFHNCONSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
The IUPAC name of [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate (CID 52945977) is [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate.
What is the SMILES notation for [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
The canonical SMILES for [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate is CC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(CO)CCC[C@]21C.
What is the InChIKey of [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
The InChIKey is BNZJGBGPSWQEAU-FDFHNCONSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)18(16)12-19(17)25-15(3)24/h11-12,14,20,23H,6-10,13H2,1-5H3/t20-,21-,22+/m0/s1.
What are the key properties of [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate?
[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate is sourced from PubChem (CID 52945977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).