(1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one

C27H38O7 — CID 56641419

IUPAC(1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=O)O[C@]1(C(=O)[C@@H](C)CC)[C@]2(O)[C@]12C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(C1)OC2=O
InChIInChI=1S/C27H38O7/c1-8-15(4)19(28)26-17(14(2)3)11-22(5,20(29)34-26)27(26,32)25-12-18-16(9-10-23(18,6)31)24(7,13-25)33-21(25)30/h15-18,31-32H,2,8-13H2,1,3-7H3/t15-,16+,17-,18-,22-,23+,24-,25+,26+,27+/m0/s1
InChIKeyNNSXGTYAMNFLKA-FHJNISCYSA-N
MW474.59 g/mol
LogP3.10
Rot. Bonds5

About (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one

(1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one (PubChem CID 56641419) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one
PubChem CID56641419
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name(1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=O)O[C@]1(C(=O)[C@@H](C)CC)[C@]2(O)[C@]12C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(C1)OC2=O
InChIInChI=1S/C27H38O7/c1-8-15(4)19(28)26-17(14(2)3)11-22(5,20(29)34-26)27(26,32)25-12-18-16(9-10-23(18,6)31)24(7,13-25)33-21(25)30/h15-18,31-32H,2,8-13H2,1,3-7H3/t15-,16+,17-,18-,22-,23+,24-,25+,26+,27+/m0/s1
InChIKeyNNSXGTYAMNFLKA-FHJNISCYSA-N
XLogP3.10
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one with MolForge

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Related Compounds

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5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one?
The IUPAC name of (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one (CID 56641419) is (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one.
What is the SMILES notation for (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one?
The canonical SMILES for (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one is C=C(C)[C@@H]1C[C@@]2(C)C(=O)O[C@]1(C(=O)[C@@H](C)CC)[C@]2(O)[C@]12C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(C1)OC2=O.
What is the InChIKey of (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one?
The InChIKey is NNSXGTYAMNFLKA-FHJNISCYSA-N. The full InChI is InChI=1S/C27H38O7/c1-8-15(4)19(28)26-17(14(2)3)11-22(5,20(29)34-26)27(26,32)25-12-18-16(9-10-23(18,6)31)24(7,13-25)33-21(25)30/h15-18,31-32H,2,8-13H2,1,3-7H3/t15-,16+,17-,18-,22-,23+,24-,25+,26+,27+/m0/s1.
What are the key properties of (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one?
(1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one has a molecular weight of 474.59 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one is sourced from PubChem (CID 56641419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).