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

C22H32O3 — CID 162926389

IUPAC2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C22H32O3/c1-15(24)25-20(2,3)17-8-9-18-16(13-17)7-10-19-21(4,14-23)11-6-12-22(18,19)5/h8-9,13,19,23H,6-7,10-12,14H2,1-5H3/t19-,21-,22+/m0/s1
InChIKeySKZKDRKVEQOQIT-ILWGZMRPSA-N
MW344.50 g/mol
LogP4.49
Rot. Bonds3

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

2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate (PubChem CID 162926389) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate
PubChem CID162926389
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C22H32O3/c1-15(24)25-20(2,3)17-8-9-18-16(13-17)7-10-19-21(4,14-23)11-6-12-22(18,19)5/h8-9,13,19,23H,6-7,10-12,14H2,1-5H3/t19-,21-,22+/m0/s1
InChIKeySKZKDRKVEQOQIT-ILWGZMRPSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 121472075
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CID 9944781
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CID 613145
(2E,4E)-3-Methyl-5-[2-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[1,3]dioxolan-2-yl]-penta-2,4-dienoic acid
CID 10362613
(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]prop-2-enoic acid
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9-Anthracenemethanol, acetate
CID 27876
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CID 132487851
2-(4-Propylnaphthalen-1-yl)-2,3-dihydropyran-6-one
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2-(4-Butylnaphthalen-1-yl)-2,3-dihydropyran-6-one
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2-(4-Ethylnaphthalen-1-yl)-2,3-dihydropyran-6-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate (CID 162926389) is 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@]21C.
What is the InChIKey of 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate?
The InChIKey is SKZKDRKVEQOQIT-ILWGZMRPSA-N. The full InChI is InChI=1S/C22H32O3/c1-15(24)25-20(2,3)17-8-9-18-16(13-17)7-10-19-21(4,14-23)11-6-12-22(18,19)5/h8-9,13,19,23H,6-7,10-12,14H2,1-5H3/t19-,21-,22+/m0/s1.
What are the key properties of 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate?
2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate has a molecular weight of 344.50 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-yl acetate is sourced from PubChem (CID 162926389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).