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

C25H36O5 — CID 10001980

IUPAC(1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@@H]5/C(=C\C[C@H]32)C(=O)OC5(O)C[C@@]4(C)O)O1
InChIInChI=1S/C25H36O5/c1-14(2)10-16-11-15(3)24(29-16)9-8-22(4)12-18-20-17(6-7-19(22)24)21(26)30-25(20,28)13-23(18,5)27/h6,10,15-16,18-20,27-28H,7-9,11-13H2,1-5H3/b17-6+/t15-,16-,18-,19+,20-,22+,23+,24-,25?/m0/s1
InChIKeyABMVTHXMVSOQJZ-GSJGKKMLSA-N
MW416.56 g/mol
LogP3.89
Rot. Bonds1

About (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one

(1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one (PubChem CID 10001980) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one.

Molecular Properties

Compound Name(1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one
PubChem CID10001980
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@@H]5/C(=C\C[C@H]32)C(=O)OC5(O)C[C@@]4(C)O)O1
InChIInChI=1S/C25H36O5/c1-14(2)10-16-11-15(3)24(29-16)9-8-22(4)12-18-20-17(6-7-19(22)24)21(26)30-25(20,28)13-23(18,5)27/h6,10,15-16,18-20,27-28H,7-9,11-13H2,1-5H3/b17-6+/t15-,16-,18-,19+,20-,22+,23+,24-,25?/m0/s1
InChIKeyABMVTHXMVSOQJZ-GSJGKKMLSA-N
XLogP3.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
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,15R,16R)-13,15-dihydroxy-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]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one?
The IUPAC name of (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one (CID 10001980) is (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one.
What is the SMILES notation for (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one?
The canonical SMILES for (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one is CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@@H]5/C(=C\C[C@H]32)C(=O)OC5(O)C[C@@]4(C)O)O1.
What is the InChIKey of (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one?
The InChIKey is ABMVTHXMVSOQJZ-GSJGKKMLSA-N. The full InChI is InChI=1S/C25H36O5/c1-14(2)10-16-11-15(3)24(29-16)9-8-22(4)12-18-20-17(6-7-19(22)24)21(26)30-25(20,28)13-23(18,5)27/h6,10,15-16,18-20,27-28H,7-9,11-13H2,1-5H3/b17-6+/t15-,16-,18-,19+,20-,22+,23+,24-,25?/m0/s1.
What are the key properties of (1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one?
(1S,3R,3'S,5'R,6S,7R,9E,15R,16R)-13,15-dihydroxy-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]-11-one has a molecular weight of 416.56 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 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,15R,16R)-13,15-dihydroxy-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]-11-one is sourced from PubChem (CID 10001980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).