(4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one

C14H20O4 — CID 10399957

IUPAC(4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one
SMILESC=C[C@H](C)[C@@H]1C[C@]2(C=CC(=O)CO2)OC(C)(C)O1
InChIInChI=1S/C14H20O4/c1-5-10(2)12-8-14(18-13(3,4)17-12)7-6-11(15)9-16-14/h5-7,10,12H,1,8-9H2,2-4H3/t10-,12-,14-/m0/s1
InChIKeyKYPWBFKXFSNVIA-JKOKRWQUSA-N
MW252.31 g/mol
LogP2.20
Rot. Bonds2

About (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one

(4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one (PubChem CID 10399957) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name(4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one
PubChem CID10399957
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one
SMILESC=C[C@H](C)[C@@H]1C[C@]2(C=CC(=O)CO2)OC(C)(C)O1
InChIInChI=1S/C14H20O4/c1-5-10(2)12-8-14(18-13(3,4)17-12)7-6-11(15)9-16-14/h5-7,10,12H,1,8-9H2,2-4H3/t10-,12-,14-/m0/s1
InChIKeyKYPWBFKXFSNVIA-JKOKRWQUSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propan-2-yl-1,7-dioxaspiro[5.5]undec-4-en-3-one
CID 15599468
1-Ethyl-4-methyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 134843795
6-(2,2,5-Trimethyl-[1,3]dioxan-4-yl)-hepta-2,4-dienoic acid, methyl ester
CID 5365405
5-But-2-en-2-yl-4,4,6-trimethoxycyclohex-2-en-1-one
CID 53819467
5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one
CID 70094740
(6S)-6-hydroxy-6-[(2S,3S)-2-hydroxy-3-methylpent-4-enyl]pyran-3-one
CID 9990757
ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 10587180
ethyl (E)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enoate
CID 11064577
[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate
CID 11302548
(2R,6S)-2-propan-2-yl-1,7-dioxaspiro[5.5]undec-4-en-3-one
CID 102310940
2,2-Dimethyl-4-(1-methyl-2-propenyl)-, [4S-[4a(R*),6b]]-1,3,7-Trioxaspiro[5.5]undec-10-en-9-one
CID 154706082

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
The IUPAC name of (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one (CID 10399957) is (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one is C=C[C@H](C)[C@@H]1C[C@]2(C=CC(=O)CO2)OC(C)(C)O1.
What is the InChIKey of (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
The InChIKey is KYPWBFKXFSNVIA-JKOKRWQUSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-10(2)12-8-14(18-13(3,4)17-12)7-6-11(15)9-16-14/h5-7,10,12H,1,8-9H2,2-4H3/t10-,12-,14-/m0/s1.
What are the key properties of (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
(4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one has a molecular weight of 252.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 10399957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).