9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol

C19H34O4 — CID 70510539

IUPAC9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol
SMILESC=C(C)CCC(O)C(C)CCCC1(C)OCC2(OC)CC[C@@H]1O2
InChIInChI=1S/C19H34O4/c1-14(2)8-9-16(20)15(3)7-6-11-18(4)17-10-12-19(21-5,23-17)13-22-18/h15-17,20H,1,6-13H2,2-5H3/t15?,16?,17-,18?,19?/m0/s1
InChIKeyHDDOCLWDNRGVLH-ZYQTYTJFSA-N
MW326.48 g/mol
LogP3.82
Rot. Bonds9

About 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol

9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol (PubChem CID 70510539) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol.

Molecular Properties

Compound Name9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol
PubChem CID70510539
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol
SMILESC=C(C)CCC(O)C(C)CCCC1(C)OCC2(OC)CC[C@@H]1O2
InChIInChI=1S/C19H34O4/c1-14(2)8-9-16(20)15(3)7-6-11-18(4)17-10-12-19(21-5,23-17)13-22-18/h15-17,20H,1,6-13H2,2-5H3/t15?,16?,17-,18?,19?/m0/s1
InChIKeyHDDOCLWDNRGVLH-ZYQTYTJFSA-N
XLogP3.82
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol?
The IUPAC name of 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol (CID 70510539) is 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol.
What is the SMILES notation for 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol?
The canonical SMILES for 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol is C=C(C)CCC(O)C(C)CCCC1(C)OCC2(OC)CC[C@@H]1O2.
What is the InChIKey of 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol?
The InChIKey is HDDOCLWDNRGVLH-ZYQTYTJFSA-N. The full InChI is InChI=1S/C19H34O4/c1-14(2)8-9-16(20)15(3)7-6-11-18(4)17-10-12-19(21-5,23-17)13-22-18/h15-17,20H,1,6-13H2,2-5H3/t15?,16?,17-,18?,19?/m0/s1.
What are the key properties of 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol?
9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol has a molecular weight of 326.48 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol is sourced from PubChem (CID 70510539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).