(2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol

C18H28O6 — CID 10871534

IUPAC(2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23CC/C(=C\CO)C3)O1
InChIInChI=1S/C18H28O6/c1-16(2)20-10-12(22-16)13-18(7-5-11(9-18)6-8-19)14-15(21-13)24-17(3,4)23-14/h6,12-15,19H,5,7-10H2,1-4H3/b11-6+/t12-,13-,14+,15-,18+/m1/s1
InChIKeySSPMHGRVKFZZDC-KPFRKRNESA-N
MW340.42 g/mol
LogP2.10
Rot. Bonds2

About (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol

(2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol (PubChem CID 10871534) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol
PubChem CID10871534
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name(2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23CC/C(=C\CO)C3)O1
InChIInChI=1S/C18H28O6/c1-16(2)20-10-12(22-16)13-18(7-5-11(9-18)6-8-19)14-15(21-13)24-17(3,4)23-14/h6,12-15,19H,5,7-10H2,1-4H3/b11-6+/t12-,13-,14+,15-,18+/m1/s1
InChIKeySSPMHGRVKFZZDC-KPFRKRNESA-N
XLogP2.10
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol?
The IUPAC name of (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol (CID 10871534) is (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol is CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23CC/C(=C\CO)C3)O1.
What is the InChIKey of (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol?
The InChIKey is SSPMHGRVKFZZDC-KPFRKRNESA-N. The full InChI is InChI=1S/C18H28O6/c1-16(2)20-10-12(22-16)13-18(7-5-11(9-18)6-8-19)14-15(21-13)24-17(3,4)23-14/h6,12-15,19H,5,7-10H2,1-4H3/b11-6+/t12-,13-,14+,15-,18+/m1/s1.
What are the key properties of (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol?
(2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol has a molecular weight of 340.42 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-ylidene]ethanol is sourced from PubChem (CID 10871534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).