(3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione

C13H14O2 — CID 10845784

IUPAC(3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione
SMILESO=C1C=C[C@]23CC(=O)C[C@H]2CCCC3=C1
InChIInChI=1S/C13H14O2/c14-11-4-5-13-8-12(15)7-10(13)3-1-2-9(13)6-11/h4-6,10H,1-3,7-8H2/t10-,13-/m1/s1
InChIKeyKKYGTMDQQDHAGW-ZWNOBZJWSA-N
MW202.25 g/mol
LogP2.20
Rot. Bonds

About (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione

(3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione (PubChem CID 10845784) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione.

Molecular Properties

Compound Name(3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione
PubChem CID10845784
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione
SMILESO=C1C=C[C@]23CC(=O)C[C@H]2CCCC3=C1
InChIInChI=1S/C13H14O2/c14-11-4-5-13-8-12(15)7-10(13)3-1-2-9(13)6-11/h4-6,10H,1-3,7-8H2/t10-,13-/m1/s1
InChIKeyKKYGTMDQQDHAGW-ZWNOBZJWSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Androstenedione
CID 6128
Dydrogesterone
CID 9051
Exemestane
CID 60198
Androsta-1,4-diene-3,17-dione
CID 13472
Promegestone
CID 36709
Guggulsterone
CID 6450278
(+)-Estr-4-ene-3,17-dione
CID 92834
6alpha-Methylandrostenedione
CID 11722357
E-Guggulsterone
CID 6439929
1-Androstenedione
CID 11196935
9-Dehydroandrostenedione
CID 239595
Atamestane
CID 57050

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione?
The IUPAC name of (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione (CID 10845784) is (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione.
What is the SMILES notation for (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione?
The canonical SMILES for (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione is O=C1C=C[C@]23CC(=O)C[C@H]2CCCC3=C1.
What is the InChIKey of (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione?
The InChIKey is KKYGTMDQQDHAGW-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H14O2/c14-11-4-5-13-8-12(15)7-10(13)3-1-2-9(13)6-11/h4-6,10H,1-3,7-8H2/t10-,13-/m1/s1.
What are the key properties of (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione?
(3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione has a molecular weight of 202.25 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-1,3,3a,4,5,6-hexahydrocyclopenta[j]naphthalene-2,8-dione is sourced from PubChem (CID 10845784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).