(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol

C16H28O3 — CID 154708415

IUPAC(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-7-16(6,10-8-9-12(2)3)14(17)13-11-18-15(4,5)19-13/h7,9,13-14,17H,1,8,10-11H2,2-6H3/t13-,14-,16+/m0/s1
InChIKeyBEZRHIDJISUDBH-OFQRWUPVSA-N
MW268.40 g/mol
LogP3.44
Rot. Bonds6

About (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol

(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol (PubChem CID 154708415) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
PubChem CID154708415
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-7-16(6,10-8-9-12(2)3)14(17)13-11-18-15(4,5)19-13/h7,9,13-14,17H,1,8,10-11H2,2-6H3/t13-,14-,16+/m0/s1
InChIKeyBEZRHIDJISUDBH-OFQRWUPVSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
CID 102312821
(2S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyloct-6-en-1-ol
CID 123276701
(Z,2R,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-ethoxyethoxy)undec-5-en-2-ol
CID 11451204
(6S,7S)-1,4-dioxadispiro[4.0.56.55]hexadec-9-en-7-ol
CID 11806696
5-[(6R)-6,9-dimethyl-1,4-dioxaspiro[4.6]undec-8-en-6-yl]-2-methylpentane-1,2-diol
CID 21729759
(6R,7S)-1,4-dioxadispiro[4.0.56.35]tetradec-9-en-7-ol
CID 101140066
(6R,7S)-1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-ol
CID 101140091
2-(8-Tert-butyl-1,4-dioxaspiro[4.5]dec-7-en-3-yl)ethanol
CID 54351358
2-[8-(2,3-Dimethylbutan-2-yl)-1,4-dioxaspiro[4.5]dec-7-en-3-yl]ethanol
CID 85685565
(Z)-1-[(4R,5S)-5-[(E)-5,5-dimethyl-4-methylidenehex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
CID 126636966
(5Z)-5-[[(6E)-2-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methyl]cyclooct-5-ene-1,2-diol
CID 139404902
2-[8-(2-Methylpentan-2-yl)-1,4-dioxaspiro[4.5]dec-7-en-3-yl]ethanol
CID 141798420

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The IUPAC name of (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol (CID 154708415) is (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol.
What is the SMILES notation for (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The canonical SMILES for (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol is C=C[C@](C)(CCC=C(C)C)[C@@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The InChIKey is BEZRHIDJISUDBH-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-16(6,10-8-9-12(2)3)14(17)13-11-18-15(4,5)19-13/h7,9,13-14,17H,1,8,10-11H2,2-6H3/t13-,14-,16+/m0/s1.
What are the key properties of (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol has a molecular weight of 268.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol is sourced from PubChem (CID 154708415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).