(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione

C16H16O2 — CID 132540584

IUPAC(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
SMILESO=C1[C@H]2[C@@H](C(=O)[C@H]3C4C=CC(C4)[C@@H]13)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H16O2/c17-15-11-7-1-2-8(5-7)12(11)16(18)14-10-4-3-9(6-10)13(14)15/h1-4,7-14H,5-6H2/t7-,8-,9?,10?,11-,12+,13-,14+/m1/s1
InChIKeyZCJHLBHJGLCVRU-IHTCCFLNSA-N
MW240.30 g/mol
LogP2.01
Rot. Bonds

About (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione

(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione (PubChem CID 132540584) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione.

Molecular Properties

Compound Name(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
PubChem CID132540584
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
SMILESO=C1[C@H]2[C@@H](C(=O)[C@H]3C4C=CC(C4)[C@@H]13)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H16O2/c17-15-11-7-1-2-8(5-7)12(11)16(18)14-10-4-3-9(6-10)13(14)15/h1-4,7-14H,5-6H2/t7-,8-,9?,10?,11-,12+,13-,14+/m1/s1
InChIKeyZCJHLBHJGLCVRU-IHTCCFLNSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione?
The IUPAC name of (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione (CID 132540584) is (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione.
What is the SMILES notation for (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione?
The canonical SMILES for (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione is O=C1[C@H]2[C@@H](C(=O)[C@H]3C4C=CC(C4)[C@@H]13)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione?
The InChIKey is ZCJHLBHJGLCVRU-IHTCCFLNSA-N. The full InChI is InChI=1S/C16H16O2/c17-15-11-7-1-2-8(5-7)12(11)16(18)14-10-4-3-9(6-10)13(14)15/h1-4,7-14H,5-6H2/t7-,8-,9?,10?,11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione?
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione has a molecular weight of 240.30 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione is sourced from PubChem (CID 132540584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).