(3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol

C12H20O3 — CID 14167460

IUPAC(3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol
SMILESC=CC[C@H](O)[C@H](C=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O3/c1-5-7-10(13)9(6-2)11-8-14-12(3,4)15-11/h5-6,9-11,13H,1-2,7-8H2,3-4H3/t9-,10-,11-/m0/s1
InChIKeySRKPBMIHAATRAF-DCAQKATOSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds5

About (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol

(3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol (PubChem CID 14167460) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol
PubChem CID14167460
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol
SMILESC=CC[C@H](O)[C@H](C=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O3/c1-5-7-10(13)9(6-2)11-8-14-12(3,4)15-11/h5-6,9-11,13H,1-2,7-8H2,3-4H3/t9-,10-,11-/m0/s1
InChIKeySRKPBMIHAATRAF-DCAQKATOSA-N
XLogP1.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol with MolForge

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Related Compounds

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4-(2,2-Dimethyl-1,3-dioxolan-4-yl)hepta-1,6-dien-4-ol
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(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
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CID 11275459
1,2-Dideoxy-2-ethenyl-4,5-O-(1-methylethylidene)-D-erythro-pentitol
CID 11321379
(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 11435376
(2S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
The IUPAC name of (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol (CID 14167460) is (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
The canonical SMILES for (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol is C=CC[C@H](O)[C@H](C=C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
The InChIKey is SRKPBMIHAATRAF-DCAQKATOSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-7-10(13)9(6-2)11-8-14-12(3,4)15-11/h5-6,9-11,13H,1-2,7-8H2,3-4H3/t9-,10-,11-/m0/s1.
What are the key properties of (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
(3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol has a molecular weight of 212.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 14167460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).