[(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate

C29H36O10 — CID 163034190

IUPAC[(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@]34C(=C(C)C[C@H]3O)[C@@]2(O)C(=O)OC4(C)C)[C@]12CO[C@](O)(c1ccccc1)O2
InChIInChI=1S/C29H36O10/c1-15-11-20(32)26-13-18-25(5,28(34,22(15)26)23(33)38-24(26,3)4)19(31)12-21(37-16(2)30)27(18)14-36-29(35,39-27)17-9-7-6-8-10-17/h6-10,18-21,31-32,34-35H,11-14H2,1-5H3/t18-,19-,20+,21-,25-,26-,27+,28+,29+/m0/s1
InChIKeyHUTZTHVUMOQYSI-WXYLMNSJSA-N
MW544.60 g/mol
LogP1.43
Rot. Bonds2

About [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate

[(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate (PubChem CID 163034190) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate
PubChem CID163034190
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name[(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@]34C(=C(C)C[C@H]3O)[C@@]2(O)C(=O)OC4(C)C)[C@]12CO[C@](O)(c1ccccc1)O2
InChIInChI=1S/C29H36O10/c1-15-11-20(32)26-13-18-25(5,28(34,22(15)26)23(33)38-24(26,3)4)19(31)12-21(37-16(2)30)27(18)14-36-29(35,39-27)17-9-7-6-8-10-17/h6-10,18-21,31-32,34-35H,11-14H2,1-5H3/t18-,19-,20+,21-,25-,26-,27+,28+,29+/m0/s1
InChIKeyHUTZTHVUMOQYSI-WXYLMNSJSA-N
XLogP1.43
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate with MolForge

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Related Compounds

(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-6H-2,8b-epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one
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[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 101281330
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[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate?
The IUPAC name of [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate (CID 163034190) is [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate.
What is the SMILES notation for [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate?
The canonical SMILES for [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate is CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@]34C(=C(C)C[C@H]3O)[C@@]2(O)C(=O)OC4(C)C)[C@]12CO[C@](O)(c1ccccc1)O2.
What is the InChIKey of [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate?
The InChIKey is HUTZTHVUMOQYSI-WXYLMNSJSA-N. The full InChI is InChI=1S/C29H36O10/c1-15-11-20(32)26-13-18-25(5,28(34,22(15)26)23(33)38-24(26,3)4)19(31)12-21(37-16(2)30)27(18)14-36-29(35,39-27)17-9-7-6-8-10-17/h6-10,18-21,31-32,34-35H,11-14H2,1-5H3/t18-,19-,20+,21-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate?
[(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate has a molecular weight of 544.60 g/mol, XLogP of 1.43, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2R,3'S,4S,5'S,7'S,8'S,9'S,13'R)-2,7',9',13'-tetrahydroxy-8',11',14',14'-tetramethyl-16'-oxo-2-phenylspiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] acetate is sourced from PubChem (CID 163034190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).