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

C19H26O3 — CID 10979572

IUPACmethyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC)ccc3CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyBSKWXDWRTACMCC-QRQLOZEOSA-N
MW302.41 g/mol
LogP3.88
Rot. Bonds2

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

methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 10979572) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID10979572
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC)ccc3CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyBSKWXDWRTACMCC-QRQLOZEOSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 10979572) is methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC)ccc3CC[C@@H]12.
What is the InChIKey of methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is BSKWXDWRTACMCC-QRQLOZEOSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18-,19+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.88, 2 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-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10979572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).