(1S,3R,3'S,5'R,6S,7R,9E,13S,15R,16S)-11,13-diethoxy-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

C29H46O5 — CID 122192037

IUPAC(1S,3R,3'S,5'R,6S,7R,9E,13S,15R,16S)-11,13-diethoxy-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
SMILESCCOC1O[C@@]2(OCC)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/C29H46O5/c1-8-31-25-21-10-11-23-26(6,12-13-28(23)19(5)15-20(33-28)14-18(3)4)16-22-24(21)29(34-25,32-9-2)17-27(22,7)30/h10,14,19-20,22-25,30H,8-9,11-13,15-17H2,1-7H3/b21-10+/t19-,20-,22-,23+,24+,25?,26+,27+,28-,29-/m0/s1
InChIKeyIZURJPDYPRNVHX-YOJPFWDFSA-N
MW474.68 g/mol
LogP5.77
Rot. Bonds5

About (1S,3R,3'S,5'R,6S,7R,9E,13S,15R,16S)-11,13-diethoxy-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,13S,15R,16S)-11,13-diethoxy-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 122192037) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is (1S,3R,3'S,5'R,6S,7R,9E,13S,15R,16S)-11,13-diethoxy-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,13S,15R,16S)-11,13-diethoxy-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 CID122192037
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name(1S,3R,3'S,5'R,6S,7R,9E,13S,15R,16S)-11,13-diethoxy-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
SMILESCCOC1O[C@@]2(OCC)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/C29H46O5/c1-8-31-25-21-10-11-23-26(6,12-13-28(23)19(5)15-20(33-28)14-18(3)4)16-22-24(21)29(34-25,32-9-2)17-27(22,7)30/h10,14,19-20,22-25,30H,8-9,11-13,15-17H2,1-7H3/b21-10+/t19-,20-,22-,23+,24+,25?,26+,27+,28-,29-/m0/s1
InChIKeyIZURJPDYPRNVHX-YOJPFWDFSA-N
XLogP5.77
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.77
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,13S,15R,16S)-11,13-diethoxy-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,13S,15R,16S)-11,13-diethoxy-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,13S,15R,16S)-11,13-diethoxy-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 122192037) is (1S,3R,3'S,5'R,6S,7R,9E,13S,15R,16S)-11,13-diethoxy-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,13S,15R,16S)-11,13-diethoxy-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,13S,15R,16S)-11,13-diethoxy-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 CCOC1O[C@@]2(OCC)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,13S,15R,16S)-11,13-diethoxy-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 IZURJPDYPRNVHX-YOJPFWDFSA-N. The full InChI is InChI=1S/C29H46O5/c1-8-31-25-21-10-11-23-26(6,12-13-28(23)19(5)15-20(33-28)14-18(3)4)16-22-24(21)29(34-25,32-9-2)17-27(22,7)30/h10,14,19-20,22-25,30H,8-9,11-13,15-17H2,1-7H3/b21-10+/t19-,20-,22-,23+,24+,25?,26+,27+,28-,29-/m0/s1.
What are the key properties of (1S,3R,3'S,5'R,6S,7R,9E,13S,15R,16S)-11,13-diethoxy-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,13S,15R,16S)-11,13-diethoxy-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 474.68 g/mol, XLogP of 5.77, 5 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,13S,15R,16S)-11,13-diethoxy-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 122192037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).