(1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

C20H26O8 — CID 5315512

IUPAC(1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
SMILESCC1=CC(=O)C[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]3[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O
InChIInChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,18+,19+,20-/m1/s1
InChIKeyBTMQZYLHKCMAJQ-KYDRXVMTSA-N
MW394.42 g/mol
LogP-1.07
Rot. Bonds

About (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

(1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione (PubChem CID 5315512) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione.

Molecular Properties

Compound Name(1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
PubChem CID5315512
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
SMILESCC1=CC(=O)C[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]3[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O
InChIInChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,18+,19+,20-/m1/s1
InChIKeyBTMQZYLHKCMAJQ-KYDRXVMTSA-N
XLogP-1.07
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione?
The IUPAC name of (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione (CID 5315512) is (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione.
What is the SMILES notation for (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione?
The canonical SMILES for (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione is CC1=CC(=O)C[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]3[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O.
What is the InChIKey of (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione?
The InChIKey is BTMQZYLHKCMAJQ-KYDRXVMTSA-N. The full InChI is InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,18+,19+,20-/m1/s1.
What are the key properties of (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione?
(1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione has a molecular weight of 394.42 g/mol, XLogP of -1.07, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione is sourced from PubChem (CID 5315512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).