(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

C21H32O — CID 11120139

IUPAC(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H32O/c1-14(2)19-15-8-11-18-20(3,4)12-7-13-21(18,5)16(15)9-10-17(19)22-6/h9-10,14,18H,7-8,11-13H2,1-6H3/t18-,21+/m0/s1
InChIKeyDORDKDUSCNWFPJ-GHTZIAJQSA-N
MW300.49 g/mol
LogP5.85
Rot. Bonds2

About (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 11120139) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID11120139
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H32O/c1-14(2)19-15-8-11-18-20(3,4)12-7-13-21(18,5)16(15)9-10-17(19)22-6/h9-10,14,18H,7-8,11-13H2,1-6H3/t18-,21+/m0/s1
InChIKeyDORDKDUSCNWFPJ-GHTZIAJQSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 11120139) is (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is COc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is DORDKDUSCNWFPJ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H32O/c1-14(2)19-15-8-11-18-20(3,4)12-7-13-21(18,5)16(15)9-10-17(19)22-6/h9-10,14,18H,7-8,11-13H2,1-6H3/t18-,21+/m0/s1.
What are the key properties of (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 300.49 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 11120139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).