methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C21H26O3 — CID 54763500

IUPACmethyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC#CCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2
InChIInChI=1S/C21H26O3/c1-5-13-24-16-9-7-15-8-10-18-20(2,17(15)14-16)11-6-12-21(18,3)19(22)23-4/h1,7,9,14,18H,6,8,10-13H2,2-4H3/t18-,20-,21+/m1/s1
InChIKeyDWIHTXPNUCLVGC-NRSPTQNISA-N
MW326.44 g/mol
LogP3.88
Rot. Bonds3

About methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 54763500) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID54763500
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC#CCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2
InChIInChI=1S/C21H26O3/c1-5-13-24-16-9-7-15-8-10-18-20(2,17(15)14-16)11-6-12-21(18,3)19(22)23-4/h1,7,9,14,18H,6,8,10-13H2,2-4H3/t18-,20-,21+/m1/s1
InChIKeyDWIHTXPNUCLVGC-NRSPTQNISA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763561
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
[(1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] (1S,4aS)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 142068794
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763562
(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44579126

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 54763500) is methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is C#CCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2.
What is the InChIKey of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is DWIHTXPNUCLVGC-NRSPTQNISA-N. The full InChI is InChI=1S/C21H26O3/c1-5-13-24-16-9-7-15-8-10-18-20(2,17(15)14-16)11-6-12-21(18,3)19(22)23-4/h1,7,9,14,18H,6,8,10-13H2,2-4H3/t18-,20-,21+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 54763500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).