(1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate

C20H38O9 — CID 139044103

IUPAC(1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate
SMILESCC1=C2C[C@H](O)C(C)(C)[C@]23O[C@]2(C[C@H]3O)C[C@@](C)(O)[C@@H]3CC[C@]12[C@@H]3O.O.O.O.O
InChIInChI=1S/C20H30O5.4H2O/c1-10-12-7-13(21)16(2,3)20(12)14(22)8-18(25-20)9-17(4,24)11-5-6-19(10,18)15(11)23;;;;/h11,13-15,21-24H,5-9H2,1-4H3;4*1H2/t11-,13+,14-,15-,17-,18-,19-,20+;;;;/m1..../s1
InChIKeyKVCKAKMSAFAYBF-KOCYERJVSA-N
MW422.52 g/mol
LogP-2.02
Rot. Bonds

About (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate

(1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate (PubChem CID 139044103) has the molecular formula C20H38O9 and a molecular weight of 422.52 g/mol. Its IUPAC name is (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate.

Molecular Properties

Compound Name(1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate
PubChem CID139044103
Molecular FormulaC20H38O9
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Name(1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate
SMILESCC1=C2C[C@H](O)C(C)(C)[C@]23O[C@]2(C[C@H]3O)C[C@@](C)(O)[C@@H]3CC[C@]12[C@@H]3O.O.O.O.O
InChIInChI=1S/C20H30O5.4H2O/c1-10-12-7-13(21)16(2,3)20(12)14(22)8-18(25-20)9-17(4,24)11-5-6-19(10,18)15(11)23;;;;/h11,13-15,21-24H,5-9H2,1-4H3;4*1H2/t11-,13+,14-,15-,17-,18-,19-,20+;;;;/m1..../s1
InChIKeyKVCKAKMSAFAYBF-KOCYERJVSA-N
XLogP-2.02
TPSA216.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate?
The IUPAC name of (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate (CID 139044103) is (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate.
What is the SMILES notation for (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate?
The canonical SMILES for (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate is CC1=C2C[C@H](O)C(C)(C)[C@]23O[C@]2(C[C@H]3O)C[C@@](C)(O)[C@@H]3CC[C@]12[C@@H]3O.O.O.O.O.
What is the InChIKey of (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate?
The InChIKey is KVCKAKMSAFAYBF-KOCYERJVSA-N. The full InChI is InChI=1S/C20H30O5.4H2O/c1-10-12-7-13(21)16(2,3)20(12)14(22)8-18(25-20)9-17(4,24)11-5-6-19(10,18)15(11)23;;;;/h11,13-15,21-24H,5-9H2,1-4H3;4*1H2/t11-,13+,14-,15-,17-,18-,19-,20+;;;;/m1..../s1.
What are the key properties of (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate?
(1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate has a molecular weight of 422.52 g/mol, XLogP of -2.02, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R,8R,10R,12R,13R,16R)-2,6,6,12-tetramethyl-17-oxapentacyclo[11.2.1.17,10.01,10.03,7]heptadec-2-ene-5,8,12,16-tetrol;tetrahydrate is sourced from PubChem (CID 139044103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).