(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

C25H44O5 — CID 53328656

IUPAC(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
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@H](C[C@@H]2C)C[C@H](O)[C@@H](O)[C@H](C)C1
InChIInChI=1S/C25H44O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-24,26-27H,2,6-15H2,1,3-5H3/t17-,18-,19+,20+,21+,22-,23-,24-/m0/s1
InChIKeyLXFADTHUMHNXQJ-QYGQCHEXSA-N
MW424.62 g/mol
LogP4.79
Rot. Bonds2

About (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

(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 (PubChem CID 53328656) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53328656
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name(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
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@H](C[C@@H]2C)C[C@H](O)[C@@H](O)[C@H](C)C1
InChIInChI=1S/C25H44O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-24,26-27H,2,6-15H2,1,3-5H3/t17-,18-,19+,20+,21+,22-,23-,24-/m0/s1
InChIKeyLXFADTHUMHNXQJ-QYGQCHEXSA-N
XLogP4.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@H](C[C@@H]2C)C[C@H](O)[C@@H](O)[C@H](C)C1.
What is the InChIKey of (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?
The InChIKey is LXFADTHUMHNXQJ-QYGQCHEXSA-N. The full InChI is InChI=1S/C25H44O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-24,26-27H,2,6-15H2,1,3-5H3/t17-,18-,19+,20+,21+,22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.62 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53328656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).