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

C22H32O3 — CID 164734944

IUPACmethyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCCCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2
InChIInChI=1S/C22H32O3/c1-5-6-14-25-17-10-8-16-9-11-19-21(2,18(16)15-17)12-7-13-22(19,3)20(23)24-4/h8,10,15,19H,5-7,9,11-14H2,1-4H3/t19-,21-,22+/m1/s1
InChIKeyAYLNMQMJQFTVQU-FCEUIQTBSA-N
MW344.50 g/mol
LogP5.05
Rot. Bonds5

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

methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 164734944) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID164734944
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namemethyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCCCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2
InChIInChI=1S/C22H32O3/c1-5-6-14-25-17-10-8-16-9-11-19-21(2,18(16)15-17)12-7-13-22(19,3)20(23)24-4/h8,10,15,19H,5-7,9,11-14H2,1-4H3/t19-,21-,22+/m1/s1
InChIKeyAYLNMQMJQFTVQU-FCEUIQTBSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 164734944) is methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CCCCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2.
What is the InChIKey of methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is AYLNMQMJQFTVQU-FCEUIQTBSA-N. The full InChI is InChI=1S/C22H32O3/c1-5-6-14-25-17-10-8-16-9-11-19-21(2,18(16)15-17)12-7-13-22(19,3)20(23)24-4/h8,10,15,19H,5-7,9,11-14H2,1-4H3/t19-,21-,22+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 164734944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).