11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one

C21H28O10 — CID 74817676

IUPAC11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one
SMILESCC1=C2CC3C(O)(COC4OC(CO)C(O)C(O)C4O)C4CC4C3(C)C3OC23OC1=O
InChIInChI=1S/C21H28O10/c1-7-8-4-12-19(2,18-21(8,31-18)30-16(7)26)9-3-10(9)20(12,27)6-28-17-15(25)14(24)13(23)11(5-22)29-17/h9-15,17-18,22-25,27H,3-6H2,1-2H3
InChIKeyTVBSVFGICHJAPP-UHFFFAOYSA-N
MW440.45 g/mol
LogP-1.82
Rot. Bonds4

About 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one

11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one (PubChem CID 74817676) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one.

Molecular Properties

Compound Name11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one
PubChem CID74817676
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one
SMILESCC1=C2CC3C(O)(COC4OC(CO)C(O)C(O)C4O)C4CC4C3(C)C3OC23OC1=O
InChIInChI=1S/C21H28O10/c1-7-8-4-12-19(2,18-21(8,31-18)30-16(7)26)9-3-10(9)20(12,27)6-28-17-15(25)14(24)13(23)11(5-22)29-17/h9-15,17-18,22-25,27H,3-6H2,1-2H3
InChIKeyTVBSVFGICHJAPP-UHFFFAOYSA-N
XLogP-1.82
TPSA158.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
7-hydroxy-4,8,11b-trimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 72967926
3-methyl-6-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 91100581
3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 14159021
2,6,6-trimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]heptan-3-one
CID 154812516
(4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-one
CID 11847930
(2R,3R,4R,5R)-2-[[(2R,3R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxymethyl]oxane-2,3,4,5,6-pentol
CID 67920059
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 171126174
(2R,3S,4S,5R,6S)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 162942189
(3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 22524354
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91855345
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91851676

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one?
The IUPAC name of 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one (CID 74817676) is 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one.
What is the SMILES notation for 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one?
The canonical SMILES for 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one is CC1=C2CC3C(O)(COC4OC(CO)C(O)C(O)C4O)C4CC4C3(C)C3OC23OC1=O.
What is the InChIKey of 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one?
The InChIKey is TVBSVFGICHJAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O10/c1-7-8-4-12-19(2,18-21(8,31-18)30-16(7)26)9-3-10(9)20(12,27)6-28-17-15(25)14(24)13(23)11(5-22)29-17/h9-15,17-18,22-25,27H,3-6H2,1-2H3.
What are the key properties of 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one?
11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one has a molecular weight of 440.45 g/mol, XLogP of -1.82, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-1,7-dimethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one is sourced from PubChem (CID 74817676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).