(1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

C19H32O5 — CID 44378866

IUPAC(1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC(CCC[C@]1([C@H]2CC[C@](O2)(CO1)C(=O)O)C)C(CC=C(C)C)O
InChIInChI=1S/C19H32O5/c1-13(2)7-8-15(20)14(3)6-5-10-18(4)16-9-11-19(24-16,12-23-18)17(21)22/h7,14-16,20H,5-6,8-12H2,1-4H3,(H,21,22)/t14?,15?,16-,18+,19+/m1/s1
InChIKeyNIPJJJMHZMWBQH-XECQXLNKSA-N
MW340.50 g/mol
LogP3.20
Rot. Bonds8

About (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

(1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 44378866) has the molecular formula C19H32O5 and a molecular weight of 340.50 g/mol. Its IUPAC name is (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID44378866
Molecular FormulaC19H32O5
Molecular Weight340.50 g/mol
Exact Mass340.22
IUPAC Name(1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC(CCC[C@]1([C@H]2CC[C@](O2)(CO1)C(=O)O)C)C(CC=C(C)C)O
InChIInChI=1S/C19H32O5/c1-13(2)7-8-15(20)14(3)6-5-10-18(4)16-9-11-19(24-16,12-23-18)17(21)22/h7,14-16,20H,5-6,8-12H2,1-4H3,(H,21,22)/t14?,15?,16-,18+,19+/m1/s1
InChIKeyNIPJJJMHZMWBQH-XECQXLNKSA-N
XLogP3.20
TPSA76.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity484

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] hexanoate
CID 137637831
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137655417
Pachyclavulariaenone F
CID 15922614
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137658018
(1S,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
CID 44378880
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
CID 44379125
2-[(1R,4S,5R)-4-(5-ethynyl-5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379314
2-[(1R,4S,5R)-4-(5-hydroxy-4,5,8-trimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379317
methyl 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 44379358
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379377
9-[(1R,2S,5R)-5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-one
CID 44379378
2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379635

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid (CID 44378866) is (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid is CC(CCC[C@]1([C@H]2CC[C@](O2)(CO1)C(=O)O)C)C(CC=C(C)C)O.
What is the InChIKey of (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is NIPJJJMHZMWBQH-XECQXLNKSA-N. The full InChI is InChI=1S/C19H32O5/c1-13(2)7-8-15(20)14(3)6-5-10-18(4)16-9-11-19(24-16,12-23-18)17(21)22/h7,14-16,20H,5-6,8-12H2,1-4H3,(H,21,22)/t14?,15?,16-,18+,19+/m1/s1.
What are the key properties of (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
(1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 340.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-(5-hydroxy-4,8-dimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 44378866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).