[(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate

C22H34O4 — CID 10761161

IUPAC[(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
SMILESC=C[C@@]1(C)CC[C@@]2(O1)[C@@H](C)CC(=O)[C@H]1[C@@](C)(COC(C)=O)CCC[C@@]12C
InChIInChI=1S/C22H34O4/c1-7-20(5)11-12-22(26-20)15(2)13-17(24)18-19(4,14-25-16(3)23)9-8-10-21(18,22)6/h7,15,18H,1,8-14H2,2-6H3/t15-,18-,19+,20-,21-,22+/m0/s1
InChIKeyIQUPRCLIVNZVGQ-XEEILAJESA-N
MW362.51 g/mol
LogP4.47
Rot. Bonds3

About [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate

[(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate (PubChem CID 10761161) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
PubChem CID10761161
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
SMILESC=C[C@@]1(C)CC[C@@]2(O1)[C@@H](C)CC(=O)[C@H]1[C@@](C)(COC(C)=O)CCC[C@@]12C
InChIInChI=1S/C22H34O4/c1-7-20(5)11-12-22(26-20)15(2)13-17(24)18-19(4,14-25-16(3)23)9-8-10-21(18,22)6/h7,15,18H,1,8-14H2,2-6H3/t15-,18-,19+,20-,21-,22+/m0/s1
InChIKeyIQUPRCLIVNZVGQ-XEEILAJESA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate with MolForge

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Related Compounds

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2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
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[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
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CID 14380937
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
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[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162920680
[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 102287784
2-[8-(acetyloxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethyl acetate
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[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 132987717
[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
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[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
CID 10948050

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The IUPAC name of [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate (CID 10761161) is [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate is C=C[C@@]1(C)CC[C@@]2(O1)[C@@H](C)CC(=O)[C@H]1[C@@](C)(COC(C)=O)CCC[C@@]12C.
What is the InChIKey of [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The InChIKey is IQUPRCLIVNZVGQ-XEEILAJESA-N. The full InChI is InChI=1S/C22H34O4/c1-7-20(5)11-12-22(26-20)15(2)13-17(24)18-19(4,14-25-16(3)23)9-8-10-21(18,22)6/h7,15,18H,1,8-14H2,2-6H3/t15-,18-,19+,20-,21-,22+/m0/s1.
What are the key properties of [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
[(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate is sourced from PubChem (CID 10761161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).