(6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione

C25H42O5 — CID 10693541

IUPAC(6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCCC2OC(CC(=O)[C@@H](O)[C@H](C)C1)CC2C
InChIInChI=1S/C25H42O5/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/h17-21,23-24,27H,2,6-15H2,1,3-5H3/t17-,18?,19+,20+,21?,23?,24-/m0/s1
InChIKeyFZJIYZVNIQNZGS-QOPIFGLHSA-N
MW422.61 g/mol
LogP4.99
Rot. Bonds2

About (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione

(6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione (PubChem CID 10693541) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione.

Molecular Properties

Compound Name(6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
PubChem CID10693541
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCCC2OC(CC(=O)[C@@H](O)[C@H](C)C1)CC2C
InChIInChI=1S/C25H42O5/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/h17-21,23-24,27H,2,6-15H2,1,3-5H3/t17-,18?,19+,20+,21?,23?,24-/m0/s1
InChIKeyFZJIYZVNIQNZGS-QOPIFGLHSA-N
XLogP4.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione with MolForge

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Related Compounds

Amphidinolide T4
CID 10070902
(1S,6S,9R,13R,14S,17R,19S)-1,6,13,14,19-pentamethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 129696934
Amphidinolide T1
CID 10070901
Amphidinin B
CID 16084778
amphidinolide T2
CID 163116219
(1S,6S,9R,13R,15R,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
CID 10093739
Amphidinolide t
CID 129696933
(1S,6S,9R,13R,14R,15R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
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,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
CID 135016859
(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 135070796
5-[3,5-Di(butan-2-yl)cyclopenten-1-yl]-4-hydroxy-3-oxopentanoic acid
CID 20534961

Frequently Asked Questions

What is the IUPAC name of (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
The IUPAC name of (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione (CID 10693541) is (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione.
What is the SMILES notation for (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
The canonical SMILES for (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCCC2OC(CC(=O)[C@@H](O)[C@H](C)C1)CC2C.
What is the InChIKey of (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
The InChIKey is FZJIYZVNIQNZGS-QOPIFGLHSA-N. The full InChI is InChI=1S/C25H42O5/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/h17-21,23-24,27H,2,6-15H2,1,3-5H3/t17-,18?,19+,20+,21?,23?,24-/m0/s1.
What are the key properties of (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
(6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione has a molecular weight of 422.61 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione is sourced from PubChem (CID 10693541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).