(1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one

C19H24O5 — CID 102489619

IUPAC(1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one
SMILESC[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)C(=O)[C@@](O)(OCc3ccccc3)C[C@]12O
InChIInChI=1S/C19H24O5/c1-12-14-8-9-15(24-14)17(2)16(20)19(22,11-18(12,17)21)23-10-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3/t12-,14+,15-,17+,18-,19-/m0/s1
InChIKeyJDEYGRVAWCUSEA-SFAUGJETSA-N
MW332.40 g/mol
LogP1.80
Rot. Bonds3

About (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one

(1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one (PubChem CID 102489619) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one
PubChem CID102489619
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one
SMILESC[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)C(=O)[C@@](O)(OCc3ccccc3)C[C@]12O
InChIInChI=1S/C19H24O5/c1-12-14-8-9-15(24-14)17(2)16(20)19(22,11-18(12,17)21)23-10-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3/t12-,14+,15-,17+,18-,19-/m0/s1
InChIKeyJDEYGRVAWCUSEA-SFAUGJETSA-N
XLogP1.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one with MolForge

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Related Compounds

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Kansuinin A
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[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate
CID 164611076
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 164612805
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 164617847
3,5,17-O-Triacetyl-7-O-benzoyl-15-hydroxycheiradone
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[(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
CID 134136635
Euphorbia diterpenoid 3
CID 70697750
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CID 71467311
[4,15-Diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
CID 85202338
[2,4-Diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-15-yl] benzoate
CID 85294166
[(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate
CID 100927640

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
The IUPAC name of (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one (CID 102489619) is (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one.
What is the SMILES notation for (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
The canonical SMILES for (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one is C[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)C(=O)[C@@](O)(OCc3ccccc3)C[C@]12O.
What is the InChIKey of (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
The InChIKey is JDEYGRVAWCUSEA-SFAUGJETSA-N. The full InChI is InChI=1S/C19H24O5/c1-12-14-8-9-15(24-14)17(2)16(20)19(22,11-18(12,17)21)23-10-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3/t12-,14+,15-,17+,18-,19-/m0/s1.
What are the key properties of (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
(1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one has a molecular weight of 332.40 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one is sourced from PubChem (CID 102489619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).