(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol

C15H18O2 — CID 95562562

IUPAC(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
SMILESCOc1ccc2c(c1)CC[C@]1(C)C2=CC[C@@H]1O
InChIInChI=1S/C15H18O2/c1-15-8-7-10-9-11(17-2)3-4-12(10)13(15)5-6-14(15)16/h3-5,9,14,16H,6-8H2,1-2H3/t14-,15+/m0/s1
InChIKeyCVDBQWXONDFFGQ-LSDHHAIUSA-N
MW230.31 g/mol
LogP2.80
Rot. Bonds1

About (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol

(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol (PubChem CID 95562562) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol.

Molecular Properties

Compound Name(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
PubChem CID95562562
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
SMILESCOc1ccc2c(c1)CC[C@]1(C)C2=CC[C@@H]1O
InChIInChI=1S/C15H18O2/c1-15-8-7-10-9-11(17-2)3-4-12(10)13(15)5-6-14(15)16/h3-5,9,14,16H,6-8H2,1-2H3/t14-,15+/m0/s1
InChIKeyCVDBQWXONDFFGQ-LSDHHAIUSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(13S)-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthren-17-ol
CID 22295689
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 1258673
[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1380998
(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one
CID 177481448
[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 93339054
15-benzyl-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7,10-tetraene
CID 67423232
(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite
CID 142090136
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
CID 101362702
(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 101123775

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol?
The IUPAC name of (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol (CID 95562562) is (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol.
What is the SMILES notation for (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol?
The canonical SMILES for (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol is COc1ccc2c(c1)CC[C@]1(C)C2=CC[C@@H]1O.
What is the InChIKey of (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol?
The InChIKey is CVDBQWXONDFFGQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H18O2/c1-15-8-7-10-9-11(17-2)3-4-12(10)13(15)5-6-14(15)16/h3-5,9,14,16H,6-8H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol?
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol has a molecular weight of 230.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol is sourced from PubChem (CID 95562562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).