(1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione

C19H22O7 — CID 44614660

IUPAC(1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione
SMILESC[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)C=C3C4(C)OC4C(=O)[C@@H](O)[C@]3(C)[C@H]1[C@H]2O
InChIInChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3/t6-,9-,10+,12-,13-,14-,15?,17+,18+,19?/m1/s1
InChIKeyKKGVDBBMEXXFGZ-DAEDATHESA-N
MW362.38 g/mol
LogP-0.22
Rot. Bonds

About (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione

(1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione (PubChem CID 44614660) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione.

Molecular Properties

Compound Name(1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione
PubChem CID44614660
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione
SMILESC[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)C=C3C4(C)OC4C(=O)[C@@H](O)[C@]3(C)[C@H]1[C@H]2O
InChIInChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3/t6-,9-,10+,12-,13-,14-,15?,17+,18+,19?/m1/s1
InChIKeyKKGVDBBMEXXFGZ-DAEDATHESA-N
XLogP-0.22
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione?
The IUPAC name of (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione (CID 44614660) is (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione.
What is the SMILES notation for (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione?
The canonical SMILES for (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione is C[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)C=C3C4(C)OC4C(=O)[C@@H](O)[C@]3(C)[C@H]1[C@H]2O.
What is the InChIKey of (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione?
The InChIKey is KKGVDBBMEXXFGZ-DAEDATHESA-N. The full InChI is InChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3/t6-,9-,10+,12-,13-,14-,15?,17+,18+,19?/m1/s1.
What are the key properties of (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione?
(1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione has a molecular weight of 362.38 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione is sourced from PubChem (CID 44614660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).