(3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one

C16H20O — CID 10977246

IUPAC(3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one
SMILESCc1ccc2c(c1)[C@@]1(C)C(=O)CC[C@]1(C)CC2
InChIInChI=1S/C16H20O/c1-11-4-5-12-6-8-15(2)9-7-14(17)16(15,3)13(12)10-11/h4-5,10H,6-9H2,1-3H3/t15-,16-/m0/s1
InChIKeyVVZKDWDSFMLRFW-HOTGVXAUSA-N
MW228.33 g/mol
LogP3.57
Rot. Bonds

About (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one

(3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one (PubChem CID 10977246) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name(3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one
PubChem CID10977246
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name(3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one
SMILESCc1ccc2c(c1)[C@@]1(C)C(=O)CC[C@]1(C)CC2
InChIInChI=1S/C16H20O/c1-11-4-5-12-6-8-15(2)9-7-14(17)16(15,3)13(12)10-11/h4-5,10H,6-9H2,1-3H3/t15-,16-/m0/s1
InChIKeyVVZKDWDSFMLRFW-HOTGVXAUSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one?
The IUPAC name of (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one (CID 10977246) is (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one.
What is the SMILES notation for (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one?
The canonical SMILES for (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one is Cc1ccc2c(c1)[C@@]1(C)C(=O)CC[C@]1(C)CC2.
What is the InChIKey of (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one?
The InChIKey is VVZKDWDSFMLRFW-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H20O/c1-11-4-5-12-6-8-15(2)9-7-14(17)16(15,3)13(12)10-11/h4-5,10H,6-9H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one?
(3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one has a molecular weight of 228.33 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-3a,8,9b-trimethyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 10977246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).