(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one

C13H20O — CID 67931978

IUPAC(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
SMILESO=C1CC[C@@H]2C(CCC3CCC[C@@H]32)C1
InChIInChI=1S/C13H20O/c14-11-6-7-13-10(8-11)5-4-9-2-1-3-12(9)13/h9-10,12-13H,1-8H2/t9?,10?,12-,13+/m0/s1
InChIKeyVRIWVJLDNSHRSE-XYJRBWASSA-N
MW192.30 g/mol
LogP3.18
Rot. Bonds

About (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one

(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one (PubChem CID 67931978) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
PubChem CID67931978
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
SMILESO=C1CC[C@@H]2C(CCC3CCC[C@@H]32)C1
InChIInChI=1S/C13H20O/c14-11-6-7-13-10(8-11)5-4-9-2-1-3-12(9)13/h9-10,12-13H,1-8H2/t9?,10?,12-,13+/m0/s1
InChIKeyVRIWVJLDNSHRSE-XYJRBWASSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one?
The IUPAC name of (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one (CID 67931978) is (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one?
The canonical SMILES for (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one is O=C1CC[C@@H]2C(CCC3CCC[C@@H]32)C1.
What is the InChIKey of (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one?
The InChIKey is VRIWVJLDNSHRSE-XYJRBWASSA-N. The full InChI is InChI=1S/C13H20O/c14-11-6-7-13-10(8-11)5-4-9-2-1-3-12(9)13/h9-10,12-13H,1-8H2/t9?,10?,12-,13+/m0/s1.
What are the key properties of (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one?
(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one has a molecular weight of 192.30 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 67931978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).