1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol

C28H40O3 — CID 177457871

IUPAC1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol
SMILES[3H]C([3H])([3H])C([3H])([3H])C(O)[C@]12C=C[C@@]3(CC1)[C@@H]1CCC4=C(CCC5(C4)OCC(C)(C)CO5)C1=CC[C@]23C
InChIInChI=1S/C28H40O3/c1-5-23(29)27-14-12-26(13-15-27)22-7-6-19-16-28(30-17-24(2,3)18-31-28)11-9-20(19)21(22)8-10-25(26,27)4/h8,12,14,22-23,29H,5-7,9-11,13,15-18H2,1-4H3/t22-,23?,25+,26-,27+/m1/s1/i1T3,5T2
InChIKeyIQDFNUSNWHLFOI-SHMJYRCSSA-N
MW434.67 g/mol
LogP6.09
Rot. Bonds3

About 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol

1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol (PubChem CID 177457871) has the molecular formula C28H40O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol.

Molecular Properties

Compound Name1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol
PubChem CID177457871
Molecular FormulaC28H40O3
Molecular Weight434.67 g/mol
Exact Mass434.34
IUPAC Name1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol
SMILES[3H]C([3H])([3H])C([3H])([3H])C(O)[C@]12C=C[C@@]3(CC1)[C@@H]1CCC4=C(CCC5(C4)OCC(C)(C)CO5)C1=CC[C@]23C
InChIInChI=1S/C28H40O3/c1-5-23(29)27-14-12-26(13-15-27)22-7-6-19-16-28(30-17-24(2,3)18-31-28)11-9-20(19)21(22)8-10-25(26,27)4/h8,12,14,22-23,29H,5-7,9-11,13,15-18H2,1-4H3/t22-,23?,25+,26-,27+/m1/s1/i1T3,5T2
InChIKeyIQDFNUSNWHLFOI-SHMJYRCSSA-N
XLogP6.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol?
The IUPAC name of 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol (CID 177457871) is 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol.
What is the SMILES notation for 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol?
The canonical SMILES for 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol is [3H]C([3H])([3H])C([3H])([3H])C(O)[C@]12C=C[C@@]3(CC1)[C@@H]1CCC4=C(CCC5(C4)OCC(C)(C)CO5)C1=CC[C@]23C.
What is the InChIKey of 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol?
The InChIKey is IQDFNUSNWHLFOI-SHMJYRCSSA-N. The full InChI is InChI=1S/C28H40O3/c1-5-23(29)27-14-12-26(13-15-27)22-7-6-19-16-28(30-17-24(2,3)18-31-28)11-9-20(19)21(22)8-10-25(26,27)4/h8,12,14,22-23,29H,5-7,9-11,13,15-18H2,1-4H3/t22-,23?,25+,26-,27+/m1/s1/i1T3,5T2.
What are the key properties of 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol?
1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol has a molecular weight of 434.67 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'S,2'R,14'S,15'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,7'-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),11,16-triene]-15'-yl]-2,2,3,3,3-pentatritiopropan-1-ol is sourced from PubChem (CID 177457871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).