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

C27H42O5 — CID 122192036

IUPAC(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol
SMILESCO[C@H]1O[C@@]2(OC)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/C27H42O5/c1-16(2)12-18-13-17(3)26(31-18)11-10-24(4)14-20-22-19(8-9-21(24)26)23(29-6)32-27(22,30-7)15-25(20,5)28/h8,12,17-18,20-23,28H,9-11,13-15H2,1-7H3/b19-8+/t17-,18-,20-,21+,22+,23-,24+,25+,26-,27-/m0/s1
InChIKeyPPQYCGHGWIRRJK-RBVIEMAMSA-N
MW446.63 g/mol
LogP4.99
Rot. Bonds3

About (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol (PubChem CID 122192036) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol
PubChem CID122192036
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol
SMILESCO[C@H]1O[C@@]2(OC)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/C27H42O5/c1-16(2)12-18-13-17(3)26(31-18)11-10-24(4)14-20-22-19(8-9-21(24)26)23(29-6)32-27(22,30-7)15-25(20,5)28/h8,12,17-18,20-23,28H,9-11,13-15H2,1-7H3/b19-8+/t17-,18-,20-,21+,22+,23-,24+,25+,26-,27-/m0/s1
InChIKeyPPQYCGHGWIRRJK-RBVIEMAMSA-N
XLogP4.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.99
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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol (CID 122192036) is (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol is CO[C@H]1O[C@@]2(OC)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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol?
The InChIKey is PPQYCGHGWIRRJK-RBVIEMAMSA-N. The full InChI is InChI=1S/C27H42O5/c1-16(2)12-18-13-17(3)26(31-18)11-10-24(4)14-20-22-19(8-9-21(24)26)23(29-6)32-27(22,30-7)15-25(20,5)28/h8,12,17-18,20-23,28H,9-11,13-15H2,1-7H3/b19-8+/t17-,18-,20-,21+,22+,23-,24+,25+,26-,27-/m0/s1.
What are the key properties of (1S,3R,3'S,5'R,6S,7R,9E,11S,13S,15R,16S)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol has a molecular weight of 446.63 g/mol, XLogP of 4.99, 3 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)-11,13-dimethoxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-15-ol is sourced from PubChem (CID 122192036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).