[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

C22H32O3 — CID 100982595

IUPAC[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@](C)(CO)CCC[C@]2(C)c2ccc(C(C)C)cc21
InChIInChI=1S/C22H32O3/c1-14(2)16-7-8-18-17(11-16)19(25-15(3)24)12-20-21(4,13-23)9-6-10-22(18,20)5/h7-8,11,14,19-20,23H,6,9-10,12-13H2,1-5H3/t19-,20+,21+,22-/m1/s1
InChIKeyMUVZJTHVNFSPQM-CLAROIROSA-N
MW344.50 g/mol
LogP4.87
Rot. Bonds3

About [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (PubChem CID 100982595) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
PubChem CID100982595
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@](C)(CO)CCC[C@]2(C)c2ccc(C(C)C)cc21
InChIInChI=1S/C22H32O3/c1-14(2)16-7-8-18-17(11-16)19(25-15(3)24)12-20-21(4,13-23)9-6-10-22(18,20)5/h7-8,11,14,19-20,23H,6,9-10,12-13H2,1-5H3/t19-,20+,21+,22-/m1/s1
InChIKeyMUVZJTHVNFSPQM-CLAROIROSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate with MolForge

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Related Compounds

[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
CID 3009627
(1S,4aS,9S,10aS)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 26079770
(1R,4aS,9S,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 13370052
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
1-(hydroxymethyl)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 154243004
methyl 8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581948
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
(Z)-4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid
CID 127048206
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 10892811

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The IUPAC name of [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (CID 100982595) is [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@](C)(CO)CCC[C@]2(C)c2ccc(C(C)C)cc21.
What is the InChIKey of [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The InChIKey is MUVZJTHVNFSPQM-CLAROIROSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)16-7-8-18-17(11-16)19(25-15(3)24)12-20-21(4,13-23)9-6-10-22(18,20)5/h7-8,11,14,19-20,23H,6,9-10,12-13H2,1-5H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 100982595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).