[(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate

C18H28O4 — CID 102487300

IUPAC[(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@@]2([C@@H]1C)[C@@H](C)C=C(C)C(=O)[C@@H]2C
InChIInChI=1S/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3/t10-,11+,12-,13+,14+,17+,18-/m0/s1
InChIKeyKHOZPUKNKSFTEV-VLVDKXFKSA-N
MW308.42 g/mol
LogP3.15
Rot. Bonds1

About [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate

[(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate (PubChem CID 102487300) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate
PubChem CID102487300
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@@]2([C@@H]1C)[C@@H](C)C=C(C)C(=O)[C@@H]2C
InChIInChI=1S/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3/t10-,11+,12-,13+,14+,17+,18-/m0/s1
InChIKeyKHOZPUKNKSFTEV-VLVDKXFKSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate with MolForge

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Related Compounds

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Neotussilagolactone
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12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
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CID 76328912
3,5-Dihydro-3-oxo ML-236C
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[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate
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4-hydroxy-6-[2-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)ethyl]oxan-2-one
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(4E)-12-deoxydihydrokromycin
CID 132576881
(4Z)-12-deoxydihydrokromycin
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methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162958858
methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate (CID 102487300) is [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate is CC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@@]2([C@@H]1C)[C@@H](C)C=C(C)C(=O)[C@@H]2C.
What is the InChIKey of [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate?
The InChIKey is KHOZPUKNKSFTEV-VLVDKXFKSA-N. The full InChI is InChI=1S/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3/t10-,11+,12-,13+,14+,17+,18-/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate?
[(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate has a molecular weight of 308.42 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R,7S,11R)-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate is sourced from PubChem (CID 102487300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).