(1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

C15H18O8 — CID 177416700

IUPAC(1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
SMILESCC(O)(CO)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIInChI=1S/C15H18O8/c1-12(19,4-16)6-7-10(17)21-8(6)9-13(2)14(7,20)3-5-15(13,23-5)11(18)22-9/h5-9,16,19-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,12?,13-,14-,15+/m1/s1
InChIKeyCVKWZMKSOLCEOF-AUZJVVMESA-N
MW326.30 g/mol
LogP-1.89
Rot. Bonds2

About (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

(1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione (PubChem CID 177416700) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione.

Molecular Properties

Compound Name(1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
PubChem CID177416700
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name(1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
SMILESCC(O)(CO)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIInChI=1S/C15H18O8/c1-12(19,4-16)6-7-10(17)21-8(6)9-13(2)14(7,20)3-5-15(13,23-5)11(18)22-9/h5-9,16,19-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,12?,13-,14-,15+/m1/s1
InChIKeyCVKWZMKSOLCEOF-AUZJVVMESA-N
XLogP-1.89
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione with MolForge

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Related Compounds

(1R,3R,5S,8S,9S,12R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 171378857
(1R,3S,5R,8R,9R,12S,13S,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 50897672
(1R,3S,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 5360689
(1R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 23308427
(1R,3R,5S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 162941037
(1R,8S,9S,12R,13R,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,8S,9S,12R,13R,14S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 146030216
(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155899911
(1R,3R,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 57402144
(3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 88590523
(3R,5S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155929809
(1S,2S,5S,8S,9R,12S,13R,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecane-6,11-dione
CID 18557352
(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
CID 155929804

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
The IUPAC name of (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione (CID 177416700) is (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione.
What is the SMILES notation for (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
The canonical SMILES for (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione is CC(O)(CO)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C.
What is the InChIKey of (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
The InChIKey is CVKWZMKSOLCEOF-AUZJVVMESA-N. The full InChI is InChI=1S/C15H18O8/c1-12(19,4-16)6-7-10(17)21-8(6)9-13(2)14(7,20)3-5-15(13,23-5)11(18)22-9/h5-9,16,19-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,12?,13-,14-,15+/m1/s1.
What are the key properties of (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
(1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione has a molecular weight of 326.30 g/mol, XLogP of -1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione is sourced from PubChem (CID 177416700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).