(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol

C31H50O5 — CID 122192035

IUPAC(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol
SMILESCCCO[C@H]1O[C@@]2(OCCC)C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@@]5(O[C@@H](C=C(C)C)C[C@@H]5C)[C@@H]4C/C=C/1[C@H]32
InChIInChI=1S/C31H50O5/c1-8-14-33-27-23-10-11-25-28(6,12-13-30(25)21(5)17-22(35-30)16-20(3)4)18-24-26(23)31(36-27,34-15-9-2)19-29(24,7)32/h10,16,21-22,24-27,32H,8-9,11-15,17-19H2,1-7H3/b23-10+/t21-,22-,24-,25+,26+,27-,28+,29+,30-,31-/m0/s1
InChIKeyPHUIGVVOQAYMSU-GYDQMXLPSA-N
MW502.74 g/mol
LogP6.55
Rot. Bonds7

About (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol

(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol (PubChem CID 122192035) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol.

Molecular Properties

Compound Name(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol
PubChem CID122192035
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol
SMILESCCCO[C@H]1O[C@@]2(OCCC)C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@@]5(O[C@@H](C=C(C)C)C[C@@H]5C)[C@@H]4C/C=C/1[C@H]32
InChIInChI=1S/C31H50O5/c1-8-14-33-27-23-10-11-25-28(6,12-13-30(25)21(5)17-22(35-30)16-20(3)4)18-24-26(23)31(36-27,34-15-9-2)19-29(24,7)32/h10,16,21-22,24-27,32H,8-9,11-15,17-19H2,1-7H3/b23-10+/t21-,22-,24-,25+,26+,27-,28+,29+,30-,31-/m0/s1
InChIKeyPHUIGVVOQAYMSU-GYDQMXLPSA-N
XLogP6.55
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol?
The IUPAC name of (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol (CID 122192035) is (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol.
What is the SMILES notation for (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol?
The canonical SMILES for (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol is CCCO[C@H]1O[C@@]2(OCCC)C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@@]5(O[C@@H](C=C(C)C)C[C@@H]5C)[C@@H]4C/C=C/1[C@H]32.
What is the InChIKey of (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol?
The InChIKey is PHUIGVVOQAYMSU-GYDQMXLPSA-N. The full InChI is InChI=1S/C31H50O5/c1-8-14-33-27-23-10-11-25-28(6,12-13-30(25)21(5)17-22(35-30)16-20(3)4)18-24-26(23)31(36-27,34-15-9-2)19-29(24,7)32/h10,16,21-22,24-27,32H,8-9,11-15,17-19H2,1-7H3/b23-10+/t21-,22-,24-,25+,26+,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol?
(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol has a molecular weight of 502.74 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)-11,13-dipropoxyspiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol is sourced from PubChem (CID 122192035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).