(1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione

C19H24O2 — CID 98475695

IUPAC(1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione
SMILESO=C1C=CC(=O)[C@H]2[C@H]1C21[C@@H]2CCC[C@H](C2)[C@H]2CCC[C@H]1C2
InChIInChI=1S/C19H24O2/c20-15-7-8-16(21)18-17(15)19(18)13-5-1-3-11(9-13)12-4-2-6-14(19)10-12/h7-8,11-14,17-18H,1-6,9-10H2/t11-,12+,13-,14+,17-,18-/m0/s1
InChIKeyPYBOBQJWBSDTGJ-SZNCOTQGSA-N
MW284.40 g/mol
LogP3.55
Rot. Bonds

About (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione

(1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione (PubChem CID 98475695) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione.

Molecular Properties

Compound Name(1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione
PubChem CID98475695
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione
SMILESO=C1C=CC(=O)[C@H]2[C@H]1C21[C@@H]2CCC[C@H](C2)[C@H]2CCC[C@H]1C2
InChIInChI=1S/C19H24O2/c20-15-7-8-16(21)18-17(15)19(18)13-5-1-3-11(9-13)12-4-2-6-14(19)10-12/h7-8,11-14,17-18H,1-6,9-10H2/t11-,12+,13-,14+,17-,18-/m0/s1
InChIKeyPYBOBQJWBSDTGJ-SZNCOTQGSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}

Analyze (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione?
The IUPAC name of (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione (CID 98475695) is (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione.
What is the SMILES notation for (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione?
The canonical SMILES for (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione is O=C1C=CC(=O)[C@H]2[C@H]1C21[C@@H]2CCC[C@H](C2)[C@H]2CCC[C@H]1C2.
What is the InChIKey of (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione?
The InChIKey is PYBOBQJWBSDTGJ-SZNCOTQGSA-N. The full InChI is InChI=1S/C19H24O2/c20-15-7-8-16(21)18-17(15)19(18)13-5-1-3-11(9-13)12-4-2-6-14(19)10-12/h7-8,11-14,17-18H,1-6,9-10H2/t11-,12+,13-,14+,17-,18-/m0/s1.
What are the key properties of (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione?
(1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione has a molecular weight of 284.40 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,2'R,6S,6'R,8'S)-spiro[bicyclo[4.1.0]hept-3-ene-7,7'-tricyclo[6.3.1.12,6]tridecane]-2,5-dione is sourced from PubChem (CID 98475695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).