(1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione

C25H42O7 — CID 134901460

IUPAC(1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione
SMILESCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)CC(C)[C@@H]2C[C@H](O)C[C@](O)(CC(=O)O1)O2
InChIInChI=1S/C25H42O7/c1-7-8-19-10-9-15(2)22(28)24(5,6)23(29)17(4)11-16(3)20-12-18(26)13-25(30,32-20)14-21(27)31-19/h9,16-20,22,26,28,30H,7-8,10-14H2,1-6H3/b15-9+/t16?,17-,18-,19+,20-,22+,25+/m0/s1
InChIKeyAYRIRYPNVRNYGE-GQIHEAOISA-N
MW454.60 g/mol
LogP3.29
Rot. Bonds2

About (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione

(1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione (PubChem CID 134901460) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione.

Molecular Properties

Compound Name(1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione
PubChem CID134901460
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name(1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione
SMILESCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)CC(C)[C@@H]2C[C@H](O)C[C@](O)(CC(=O)O1)O2
InChIInChI=1S/C25H42O7/c1-7-8-19-10-9-15(2)22(28)24(5,6)23(29)17(4)11-16(3)20-12-18(26)13-25(30,32-20)14-21(27)31-19/h9,16-20,22,26,28,30H,7-8,10-14H2,1-6H3/b15-9+/t16?,17-,18-,19+,20-,22+,25+/m0/s1
InChIKeyAYRIRYPNVRNYGE-GQIHEAOISA-N
XLogP3.29
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione with MolForge

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Related Compounds

(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 11826917
(1R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 10073806
(1S,3R,5R,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
CID 162869948
(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-butyl-1,3,5,25-tetrahydroxy-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
CID 121324291
(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one
CID 165161786
(1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
CID 162866155
(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-26-acetyl-23-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione
CID 89149934
(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 141163033
(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 52920548
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10141722
1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea
CID 70184505
4'-hydroxy-6'-propylspiro[1H-indole-3,2'-oxane]-2-one
CID 123548047

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione?
The IUPAC name of (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione (CID 134901460) is (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione.
What is the SMILES notation for (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione?
The canonical SMILES for (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione is CCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)CC(C)[C@@H]2C[C@H](O)C[C@](O)(CC(=O)O1)O2.
What is the InChIKey of (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione?
The InChIKey is AYRIRYPNVRNYGE-GQIHEAOISA-N. The full InChI is InChI=1S/C25H42O7/c1-7-8-19-10-9-15(2)22(28)24(5,6)23(29)17(4)11-16(3)20-12-18(26)13-25(30,32-20)14-21(27)31-19/h9,16-20,22,26,28,30H,7-8,10-14H2,1-6H3/b15-9+/t16?,17-,18-,19+,20-,22+,25+/m0/s1.
What are the key properties of (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione?
(1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione has a molecular weight of 454.60 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione is sourced from PubChem (CID 134901460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).