(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one

C15H20O7 — CID 10470746

IUPAC(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
SMILESC=C1C(=O)O[C@@H]2C3C(C)(O)[C@@H](O)[C@H]4OC34[C@](C)(O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H20O7/c1-5-7-6(16)4-13(2,19)15-9(8(7)21-12(5)18)14(3,20)10(17)11(15)22-15/h6-11,16-17,19-20H,1,4H2,2-3H3/t6-,7-,8+,9?,10+,11-,13-,14?,15?/m1/s1
InChIKeyVBYYZOIDIMKVGL-REZNINCYSA-N
MW312.32 g/mol
LogP-1.52
Rot. Bonds

About (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one

(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one (PubChem CID 10470746) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one.

Molecular Properties

Compound Name(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
PubChem CID10470746
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
SMILESC=C1C(=O)O[C@@H]2C3C(C)(O)[C@@H](O)[C@H]4OC34[C@](C)(O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H20O7/c1-5-7-6(16)4-13(2,19)15-9(8(7)21-12(5)18)14(3,20)10(17)11(15)22-15/h6-11,16-17,19-20H,1,4H2,2-3H3/t6-,7-,8+,9?,10+,11-,13-,14?,15?/m1/s1
InChIKeyVBYYZOIDIMKVGL-REZNINCYSA-N
XLogP-1.52
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
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11-chloro-2,12-dihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
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(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 50987396
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CID 6711888
(3aR,4R,5aR,9aR,9bR)-4-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162874132
4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
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[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049
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(1R,3S,5S,6R,10S,11R)-5-hydroxy-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
CID 155514648
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one?
The IUPAC name of (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one (CID 10470746) is (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one.
What is the SMILES notation for (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one?
The canonical SMILES for (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one is C=C1C(=O)O[C@@H]2C3C(C)(O)[C@@H](O)[C@H]4OC34[C@](C)(O)C[C@@H](O)[C@@H]12.
What is the InChIKey of (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one?
The InChIKey is VBYYZOIDIMKVGL-REZNINCYSA-N. The full InChI is InChI=1S/C15H20O7/c1-5-7-6(16)4-13(2,19)15-9(8(7)21-12(5)18)14(3,20)10(17)11(15)22-15/h6-11,16-17,19-20H,1,4H2,2-3H3/t6-,7-,8+,9?,10+,11-,13-,14?,15?/m1/s1.
What are the key properties of (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one?
(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one has a molecular weight of 312.32 g/mol, XLogP of -1.52, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one is sourced from PubChem (CID 10470746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).