[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

C22H30O4 — CID 127038495

IUPAC[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCOc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C
InChIInChI=1S/C22H30O4/c1-13(23)16-11-15-7-8-19-21(3,4)20(26-14(2)24)9-10-22(19,5)17(15)12-18(16)25-6/h11-12,19-20H,7-10H2,1-6H3/t19-,20-,22+/m0/s1
InChIKeyUOJAKYGTEIZJMA-JAXLGGSGSA-N
MW358.48 g/mol
LogP4.47
Rot. Bonds3

About [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (PubChem CID 127038495) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
PubChem CID127038495
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCOc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C
InChIInChI=1S/C22H30O4/c1-13(23)16-11-15-7-8-19-21(3,4)20(26-14(2)24)9-10-22(19,5)17(15)12-18(16)25-6/h11-12,19-20H,7-10H2,1-6H3/t19-,20-,22+/m0/s1
InChIKeyUOJAKYGTEIZJMA-JAXLGGSGSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate with MolForge

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Related Compounds

1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one
CID 127040192
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 10892811
1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-methylpropan-1-one
CID 127042312
(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 127041981
(4bS,7S,8aR)-7-hydroxy-3-methoxy-N-(2-methoxyphenyl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 134141654
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(4aS,10aR)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 516395
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The IUPAC name of [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (CID 127038495) is [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is COc1cc2c(cc1C(C)=O)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C.
What is the InChIKey of [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The InChIKey is UOJAKYGTEIZJMA-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(23)16-11-15-7-8-19-21(3,4)20(26-14(2)24)9-10-22(19,5)17(15)12-18(16)25-6/h11-12,19-20H,7-10H2,1-6H3/t19-,20-,22+/m0/s1.
What are the key properties of [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 127038495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).