(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

C15H18O7 — CID 18557352

IUPAC(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
SMILESCC(C)(O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(O)[C@H]3OC3[C@H]3C(=O)O[C@H]2[C@@]31C
InChIInChI=1S/C15H18O7/c1-13(2,18)4-5-11(16)21-7(4)9-14(3)6(12(17)22-9)8-10(20-8)15(5,14)19/h4-10,18-19H,1-3H3/t4-,5-,6+,7-,8?,9-,10+,14-,15-/m1/s1
InChIKeyBNMDTQMFJGEHPC-XKJNQIQMSA-N
MW310.30 g/mol
LogP-1.01
Rot. Bonds1

About (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

(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 (PubChem CID 18557352) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18557352
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(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
SMILESCC(C)(O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(O)[C@H]3OC3[C@H]3C(=O)O[C@H]2[C@@]31C
InChIInChI=1S/C15H18O7/c1-13(2,18)4-5-11(16)21-7(4)9-14(3)6(12(17)22-9)8-10(20-8)15(5,14)19/h4-10,18-19H,1-3H3/t4-,5-,6+,7-,8?,9-,10+,14-,15-/m1/s1
InChIKeyBNMDTQMFJGEHPC-XKJNQIQMSA-N
XLogP-1.01
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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
(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
(1S,2R,3S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
CID 162976968
[(2R,6R,7R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] acetate
CID 129317023
(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one
CID 132519201

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(O)[C@H]3OC3[C@H]3C(=O)O[C@H]2[C@@]31C.
What is the InChIKey of (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?
The InChIKey is BNMDTQMFJGEHPC-XKJNQIQMSA-N. The full InChI is InChI=1S/C15H18O7/c1-13(2,18)4-5-11(16)21-7(4)9-14(3)6(12(17)22-9)8-10(20-8)15(5,14)19/h4-10,18-19H,1-3H3/t4-,5-,6+,7-,8?,9-,10+,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.30 g/mol, XLogP of -1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18557352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).