1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol

C20H34O3 — CID 123638200

IUPAC1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol
SMILESC=CC(O)C1(C)C2CCC1(C)OC1(OC(C)(C)C(C)C1C)C2C
InChIInChI=1S/C20H34O3/c1-9-16(21)19(8)15-10-11-18(19,7)23-20(14(15)4)13(3)12(2)17(5,6)22-20/h9,12-16,21H,1,10-11H2,2-8H3
InChIKeyXIGLTPAKLFLPFW-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.15
Rot. Bonds2

About 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol

1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol (PubChem CID 123638200) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol
PubChem CID123638200
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol
SMILESC=CC(O)C1(C)C2CCC1(C)OC1(OC(C)(C)C(C)C1C)C2C
InChIInChI=1S/C20H34O3/c1-9-16(21)19(8)15-10-11-18(19,7)23-20(14(15)4)13(3)12(2)17(5,6)22-20/h9,12-16,21H,1,10-11H2,2-8H3
InChIKeyXIGLTPAKLFLPFW-UHFFFAOYSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol?
The IUPAC name of 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol (CID 123638200) is 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol is C=CC(O)C1(C)C2CCC1(C)OC1(OC(C)(C)C(C)C1C)C2C.
What is the InChIKey of 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol?
The InChIKey is XIGLTPAKLFLPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-9-16(21)19(8)15-10-11-18(19,7)23-20(14(15)4)13(3)12(2)17(5,6)22-20/h9,12-16,21H,1,10-11H2,2-8H3.
What are the key properties of 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol?
1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol has a molecular weight of 322.49 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3',4,4',5',5',8-heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol is sourced from PubChem (CID 123638200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).