(5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol

C8H14O3 — CID 131156027

IUPAC(5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol
SMILESC=C1COC(C)(C)OC[C@H]1O
InChIInChI=1S/C8H14O3/c1-6-4-10-8(2,3)11-5-7(6)9/h7,9H,1,4-5H2,2-3H3/t7-/m1/s1
InChIKeyPHSWJXNIOBTMKV-SSDOTTSWSA-N
MW158.20 g/mol
LogP0.69
Rot. Bonds

About (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol

(5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol (PubChem CID 131156027) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol
PubChem CID131156027
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol
SMILESC=C1COC(C)(C)OC[C@H]1O
InChIInChI=1S/C8H14O3/c1-6-4-10-8(2,3)11-5-7(6)9/h7,9H,1,4-5H2,2-3H3/t7-/m1/s1
InChIKeyPHSWJXNIOBTMKV-SSDOTTSWSA-N
XLogP0.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.69
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

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 130676507
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 13916621
2,2-Dimethoxy-3-methylidenebutane-1,4-diol
CID 152580717
CID 13916620
CID 13916620
6-Methylidene-1,3-dioxepan-5-ol
CID 85803704
2,2-Dimethyl-6-methylidene-1,3-dioxepan-5-ol
CID 130130575
(5S)-6-methylidene-1,3-dioxepan-5-ol
CID 130627257
(5R)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol
CID 130747008

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol?
The IUPAC name of (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol (CID 131156027) is (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol.
What is the SMILES notation for (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol?
The canonical SMILES for (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol is C=C1COC(C)(C)OC[C@H]1O.
What is the InChIKey of (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol?
The InChIKey is PHSWJXNIOBTMKV-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O3/c1-6-4-10-8(2,3)11-5-7(6)9/h7,9H,1,4-5H2,2-3H3/t7-/m1/s1.
What are the key properties of (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol?
(5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol has a molecular weight of 158.20 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ol is sourced from PubChem (CID 131156027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).