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

C18H26O — CID 13317780

IUPAC(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C18H26O/c1-17(2)10-5-11-18(3)15-8-7-14(19-4)12-13(15)6-9-16(17)18/h7-8,12,16H,5-6,9-11H2,1-4H3/t16-,18+/m0/s1
InChIKeyALLOQDUBHKSUOV-FUHWJXTLSA-N
MW258.40 g/mol
LogP4.73
Rot. Bonds1

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

(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 13317780) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID13317780
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C18H26O/c1-17(2)10-5-11-18(3)15-8-7-14(19-4)12-13(15)6-9-16(17)18/h7-8,12,16H,5-6,9-11H2,1-4H3/t16-,18+/m0/s1
InChIKeyALLOQDUBHKSUOV-FUHWJXTLSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.73
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-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 13317780) is (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene is COc1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is ALLOQDUBHKSUOV-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H26O/c1-17(2)10-5-11-18(3)15-8-7-14(19-4)12-13(15)6-9-16(17)18/h7-8,12,16H,5-6,9-11H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 258.40 g/mol, XLogP of 4.73, 1 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-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 13317780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).