(1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one

C13H12Br2O3 — CID 11783711

IUPAC(1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
SMILESCC1=C(Br)C(=O)[C@H]2[C@@H]1[C@@]1(Br)C=C[C@@H]2C12OCCO2
InChIInChI=1S/C13H12Br2O3/c1-6-9-8(11(16)10(6)14)7-2-3-12(9,15)13(7)17-4-5-18-13/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+,12-/m0/s1
InChIKeyDNMGBSDERMHPLW-HAYRHPOISA-N
MW376.04 g/mol
LogP2.55
Rot. Bonds

About (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one

(1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one (PubChem CID 11783711) has the molecular formula C13H12Br2O3 and a molecular weight of 376.04 g/mol. Its IUPAC name is (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
PubChem CID11783711
Molecular FormulaC13H12Br2O3
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name(1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
SMILESCC1=C(Br)C(=O)[C@H]2[C@@H]1[C@@]1(Br)C=C[C@@H]2C12OCCO2
InChIInChI=1S/C13H12Br2O3/c1-6-9-8(11(16)10(6)14)7-2-3-12(9,15)13(7)17-4-5-18-13/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+,12-/m0/s1
InChIKeyDNMGBSDERMHPLW-HAYRHPOISA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The IUPAC name of (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one (CID 11783711) is (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one.
What is the SMILES notation for (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The canonical SMILES for (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one is CC1=C(Br)C(=O)[C@H]2[C@@H]1[C@@]1(Br)C=C[C@@H]2C12OCCO2.
What is the InChIKey of (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
The InChIKey is DNMGBSDERMHPLW-HAYRHPOISA-N. The full InChI is InChI=1S/C13H12Br2O3/c1-6-9-8(11(16)10(6)14)7-2-3-12(9,15)13(7)17-4-5-18-13/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+,12-/m0/s1.
What are the key properties of (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one?
(1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one has a molecular weight of 376.04 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,6'S,7'S)-4',7'-dibromo-5'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one is sourced from PubChem (CID 11783711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).