(1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C20H30O6 — CID 135018650

IUPAC(1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](O)[C@H](CC1)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H30O6/c1-9-5-6-10-14(22)16-19(4,11(21)7-12-20(16,25)8-26-12)17(24)15(23)13(9)18(10,2)3/h10-12,14-16,21-23,25H,5-8H2,1-4H3/t10-,11-,12+,14+,15+,16-,19+,20-/m0/s1
InChIKeyVTBBCGCYDHCKAM-FOZYPTPUSA-N
MW366.45 g/mol
LogP0.56
Rot. Bonds

About (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 135018650) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID135018650
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](O)[C@H](CC1)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
InChIInChI=1S/C20H30O6/c1-9-5-6-10-14(22)16-19(4,11(21)7-12-20(16,25)8-26-12)17(24)15(23)13(9)18(10,2)3/h10-12,14-16,21-23,25H,5-8H2,1-4H3/t10-,11-,12+,14+,15+,16-,19+,20-/m0/s1
InChIKeyVTBBCGCYDHCKAM-FOZYPTPUSA-N
XLogP0.56
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 135018650) is (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](O)[C@H](CC1)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O.
What is the InChIKey of (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is VTBBCGCYDHCKAM-FOZYPTPUSA-N. The full InChI is InChI=1S/C20H30O6/c1-9-5-6-10-14(22)16-19(4,11(21)7-12-20(16,25)8-26-12)17(24)15(23)13(9)18(10,2)3/h10-12,14-16,21-23,25H,5-8H2,1-4H3/t10-,11-,12+,14+,15+,16-,19+,20-/m0/s1.
What are the key properties of (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 366.45 g/mol, XLogP of 0.56, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,7R,9S,10S,12R)-2,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 135018650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).