(1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one

C21H28O5 — CID 164674481

IUPAC(1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one
SMILESC=C(C)[C@@H]1C[C@@H]2C(=C[C@H]3[C@H]4[C@H]2C(=O)O[C@H]4C[C@@]3(C)O)CC2(C1)OCCO2
InChIInChI=1S/C21H28O5/c1-11(2)12-6-14-13(9-21(8-12)24-4-5-25-21)7-15-18-16(10-20(15,3)23)26-19(22)17(14)18/h7,12,14-18,23H,1,4-6,8-10H2,2-3H3/t12-,14-,15+,16+,17+,18-,20-/m1/s1
InChIKeyBYHPCYCKXCJHOV-YCDRZAKVSA-N
MW360.45 g/mol
LogP2.59
Rot. Bonds1

About (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one

(1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one (PubChem CID 164674481) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one.

Molecular Properties

Compound Name(1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one
PubChem CID164674481
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one
SMILESC=C(C)[C@@H]1C[C@@H]2C(=C[C@H]3[C@H]4[C@H]2C(=O)O[C@H]4C[C@@]3(C)O)CC2(C1)OCCO2
InChIInChI=1S/C21H28O5/c1-11(2)12-6-14-13(9-21(8-12)24-4-5-25-21)7-15-18-16(10-20(15,3)23)26-19(22)17(14)18/h7,12,14-18,23H,1,4-6,8-10H2,2-3H3/t12-,14-,15+,16+,17+,18-,20-/m1/s1
InChIKeyBYHPCYCKXCJHOV-YCDRZAKVSA-N
XLogP2.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one with MolForge

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Related Compounds

[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] (2S)-2-methylbutanoate
CID 162971408
[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] (2R)-2-methylbutanoate
CID 162971409
[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate
CID 162985420
Havellockate
CID 162882171
(3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 164674479
(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
CID 166441325
methyl (3S)-3-[(1S,3'S,4R,6S,7R,8S,11R)-3',6-dihydroxy-6-methyl-2,5'-dioxospiro[3-oxatricyclo[5.3.1.04,11]undec-9-ene-8,2'-oxolane]-9-yl]-4-methylpent-4-enoate
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CID 57307650
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(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3-ethyl-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one;carbon dioxide
CID 160401259
(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3-ethyl-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
CID 160401260

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one?
The IUPAC name of (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one (CID 164674481) is (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one.
What is the SMILES notation for (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one?
The canonical SMILES for (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one is C=C(C)[C@@H]1C[C@@H]2C(=C[C@H]3[C@H]4[C@H]2C(=O)O[C@H]4C[C@@]3(C)O)CC2(C1)OCCO2.
What is the InChIKey of (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one?
The InChIKey is BYHPCYCKXCJHOV-YCDRZAKVSA-N. The full InChI is InChI=1S/C21H28O5/c1-11(2)12-6-14-13(9-21(8-12)24-4-5-25-21)7-15-18-16(10-20(15,3)23)26-19(22)17(14)18/h7,12,14-18,23H,1,4-6,8-10H2,2-3H3/t12-,14-,15+,16+,17+,18-,20-/m1/s1.
What are the key properties of (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one?
(1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one has a molecular weight of 360.45 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one is sourced from PubChem (CID 164674481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).