(6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one

C14H20O3 — CID 101140105

IUPAC(6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one
SMILESO=C1CCC=CC[C@@]12CCCCC21OCCO1
InChIInChI=1S/C14H20O3/c15-12-6-2-1-3-7-13(12)8-4-5-9-14(13)16-10-11-17-14/h1,3H,2,4-11H2/t13-/m1/s1
InChIKeyRMGXBUNIQQZKLZ-CYBMUJFWSA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds

About (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one

(6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one (PubChem CID 101140105) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one.

Molecular Properties

Compound Name(6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one
PubChem CID101140105
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one
SMILESO=C1CCC=CC[C@@]12CCCCC21OCCO1
InChIInChI=1S/C14H20O3/c15-12-6-2-1-3-7-13(12)8-4-5-9-14(13)16-10-11-17-14/h1,3H,2,4-11H2/t13-/m1/s1
InChIKeyRMGXBUNIQQZKLZ-CYBMUJFWSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
1,4-Dioxadispiro[4.1.57.35]pentadec-8-en-10-one
CID 85988981
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
Ethyl 6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 10858014
1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one
CID 101140095
(6S)-6-methyl-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-7-one
CID 10608520
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
6-Allyl-1,4-dioxa-spiro[4.5]decan-7-one
CID 567094
1,4-Dioxadispiro[4.0.56.55]hexadec-9-en-7-one
CID 10966504
7,10-Dioxadispiro[4.0.46.55]pentadec-2-en-4-one
CID 10977027
1-(8-Vinyl-1,4-dioxaspiro[4.5]dec-8-yl)acetone
CID 11053303

Frequently Asked Questions

What is the IUPAC name of (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one?
The IUPAC name of (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one (CID 101140105) is (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one.
What is the SMILES notation for (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one?
The canonical SMILES for (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one is O=C1CCC=CC[C@@]12CCCCC21OCCO1.
What is the InChIKey of (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one?
The InChIKey is RMGXBUNIQQZKLZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O3/c15-12-6-2-1-3-7-13(12)8-4-5-9-14(13)16-10-11-17-14/h1,3H,2,4-11H2/t13-/m1/s1.
What are the key properties of (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one?
(6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one has a molecular weight of 236.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,4-dioxadispiro[4.0.66.45]hexadec-10-en-7-one is sourced from PubChem (CID 101140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).