(1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one

C27H48O6 — CID 15976107

IUPAC(1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)[C@@H](OCOC)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C27H48O6/c1-7-10-22-14-18(2)13-21(5)26(31-17-30-6)24(28)16-23-15-20(4)25(32-23)12-9-8-11-19(3)27(29)33-22/h19-26,28H,2,7-17H2,1,3-6H3/t19-,20-,21+,22+,23+,24+,25-,26-/m0/s1
InChIKeyKPPAVSQOKVDTAD-ORCMBVAXSA-N
MW468.68 g/mol
LogP5.41
Rot. Bonds5

About (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one

(1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one (PubChem CID 15976107) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one.

Molecular Properties

Compound Name(1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
PubChem CID15976107
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name(1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)[C@@H](OCOC)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C27H48O6/c1-7-10-22-14-18(2)13-21(5)26(31-17-30-6)24(28)16-23-15-20(4)25(32-23)12-9-8-11-19(3)27(29)33-22/h19-26,28H,2,7-17H2,1,3-6H3/t19-,20-,21+,22+,23+,24+,25-,26-/m0/s1
InChIKeyKPPAVSQOKVDTAD-ORCMBVAXSA-N
XLogP5.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one with MolForge

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Related Compounds

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CID 53328655
(1S,6S,9R,13R,14S,15S,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328656
(1S,6S,9R,13R,14R,15R,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328657
(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328658
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Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The IUPAC name of (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one (CID 15976107) is (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one.
What is the SMILES notation for (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The canonical SMILES for (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)[C@@H](OCOC)[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The InChIKey is KPPAVSQOKVDTAD-ORCMBVAXSA-N. The full InChI is InChI=1S/C27H48O6/c1-7-10-22-14-18(2)13-21(5)26(31-17-30-6)24(28)16-23-15-20(4)25(32-23)12-9-8-11-19(3)27(29)33-22/h19-26,28H,2,7-17H2,1,3-6H3/t19-,20-,21+,22+,23+,24+,25-,26-/m0/s1.
What are the key properties of (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
(1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one has a molecular weight of 468.68 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one is sourced from PubChem (CID 15976107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).