1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one

C27H40O2 — CID 158557679

IUPAC1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one
SMILESO=C1CC2C(C1)C1CC2C2CCCCC21.O=C1CCC2CC3CCCCC3CC12
InChIInChI=1S/C14H20O.C13H20O/c15-8-5-11-12(6-8)14-7-13(11)9-3-1-2-4-10(9)14;14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)13/h9-14H,1-7H2;9-12H,1-8H2
InChIKeyHQMKNPWJIZSMLO-UHFFFAOYSA-N
MW396.62 g/mol
LogP6.22
Rot. Bonds

About 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one

1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one (PubChem CID 158557679) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one.

Molecular Properties

Compound Name1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one
PubChem CID158557679
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one
SMILESO=C1CC2C(C1)C1CC2C2CCCCC21.O=C1CCC2CC3CCCCC3CC12
InChIInChI=1S/C14H20O.C13H20O/c15-8-5-11-12(6-8)14-7-13(11)9-3-1-2-4-10(9)14;14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)13/h9-14H,1-7H2;9-12H,1-8H2
InChIKeyHQMKNPWJIZSMLO-UHFFFAOYSA-N
XLogP6.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one with MolForge

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Related Compounds

1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one
CID 58165389
tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one
CID 58165480
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one
CID 159431469
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
CID 131024388
(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 131181852
(1R,4R,8S)-4-methylbicyclo[6.1.0]nonan-2-one
CID 10654411
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
CID 102175819
tricyclo[5.2.1.02,6]decan-4-one
CID 549023

Frequently Asked Questions

What is the IUPAC name of 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one?
The IUPAC name of 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one (CID 158557679) is 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one.
What is the SMILES notation for 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one?
The canonical SMILES for 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one is O=C1CC2C(C1)C1CC2C2CCCCC21.O=C1CCC2CC3CCCCC3CC12.
What is the InChIKey of 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one?
The InChIKey is HQMKNPWJIZSMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O.C13H20O/c15-8-5-11-12(6-8)14-7-13(11)9-3-1-2-4-10(9)14;14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)13/h9-14H,1-7H2;9-12H,1-8H2.
What are the key properties of 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one?
1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one has a molecular weight of 396.62 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one;tetracyclo[6.5.1.02,7.09,13]tetradecan-11-one is sourced from PubChem (CID 158557679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).