6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene

C15H22O — CID 70640125

IUPAC6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene
SMILESCOC1=CC=C2CCC3CCCCC3C2C1
InChIInChI=1S/C15H22O/c1-16-13-9-8-12-7-6-11-4-2-3-5-14(11)15(12)10-13/h8-9,11,14-15H,2-7,10H2,1H3
InChIKeyNMJWIKCUVZMMRW-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.06
Rot. Bonds1

About 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene

6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene (PubChem CID 70640125) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene.

Molecular Properties

Compound Name6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene
PubChem CID70640125
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene
SMILESCOC1=CC=C2CCC3CCCCC3C2C1
InChIInChI=1S/C15H22O/c1-16-13-9-8-12-7-6-11-4-2-3-5-14(11)15(12)10-13/h8-9,11,14-15H,2-7,10H2,1H3
InChIKeyNMJWIKCUVZMMRW-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene?
The IUPAC name of 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene (CID 70640125) is 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene.
What is the SMILES notation for 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene?
The canonical SMILES for 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene is COC1=CC=C2CCC3CCCCC3C2C1.
What is the InChIKey of 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene?
The InChIKey is NMJWIKCUVZMMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-16-13-9-8-12-7-6-11-4-2-3-5-14(11)15(12)10-13/h8-9,11,14-15H,2-7,10H2,1H3.
What are the key properties of 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene?
6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene has a molecular weight of 218.34 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene is sourced from PubChem (CID 70640125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).