(4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene

C15H22O — CID 57114577

IUPAC(4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
SMILESCOC1=CCCC2=C1[C@H]1CCCC[C@H]1CC2
InChIInChI=1S/C15H22O/c1-16-14-8-4-6-12-10-9-11-5-2-3-7-13(11)15(12)14/h8,11,13H,2-7,9-10H2,1H3/t11-,13-/m0/s1
InChIKeyQUJNHSZEOCYBRQ-AAEUAGOBSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds1

About (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene

(4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene (PubChem CID 57114577) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
PubChem CID57114577
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
SMILESCOC1=CCCC2=C1[C@H]1CCCC[C@H]1CC2
InChIInChI=1S/C15H22O/c1-16-14-8-4-6-12-10-9-11-5-2-3-7-13(11)15(12)14/h8,11,13H,2-7,9-10H2,1H3/t11-,13-/m0/s1
InChIKeyQUJNHSZEOCYBRQ-AAEUAGOBSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The IUPAC name of (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene (CID 57114577) is (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene is COC1=CCCC2=C1[C@H]1CCCC[C@H]1CC2.
What is the InChIKey of (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The InChIKey is QUJNHSZEOCYBRQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H22O/c1-16-14-8-4-6-12-10-9-11-5-2-3-7-13(11)15(12)14/h8,11,13H,2-7,9-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
(4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene has a molecular weight of 218.34 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-5-methoxy-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene is sourced from PubChem (CID 57114577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).