(5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one

C21H34O10 — CID 167346731

IUPAC(5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESCC(C)[C@@]1(O)C2C(=O)OC1[C@@H](O)[C@]1(C)C2CC[C@H]1COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H34O10/c1-8(2)21(28)12-10-5-4-9(20(10,3)16(26)17(21)31-18(12)27)7-29-19-15(25)14(24)13(23)11(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t9-,10?,11?,12?,13?,14?,15?,16+,17?,19?,20-,21+/m0/s1
InChIKeyWMRFBRVGDTWJAV-HFMVLCQYSA-N
MW446.49 g/mol
LogP-1.86
Rot. Bonds5

About (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one

(5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one (PubChem CID 167346731) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one.

Molecular Properties

Compound Name(5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID167346731
Molecular FormulaC21H34O10
Molecular Weight446.49 g/mol
Exact Mass446.22
IUPAC Name(5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESCC(C)[C@@]1(O)C2C(=O)OC1[C@@H](O)[C@]1(C)C2CC[C@H]1COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H34O10/c1-8(2)21(28)12-10-5-4-9(20(10,3)16(26)17(21)31-18(12)27)7-29-19-15(25)14(24)13(23)11(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t9-,10?,11?,12?,13?,14?,15?,16+,17?,19?,20-,21+/m0/s1
InChIKeyWMRFBRVGDTWJAV-HFMVLCQYSA-N
XLogP-1.86
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one with MolForge

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Related Compounds

(1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 163185656
(2R,3R,4S,5S,6R)-2-[[(1S,3aR,4R,5R,7aR)-7a-methyl-5-propan-2-yl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162970770
1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 132550406
(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-propan-2-ylcyclohexyl)methoxy]oxane-3,4,5-triol
CID 10426029
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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol
CID 171124876
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
The IUPAC name of (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one (CID 167346731) is (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one.
What is the SMILES notation for (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
The canonical SMILES for (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one is CC(C)[C@@]1(O)C2C(=O)OC1[C@@H](O)[C@]1(C)C2CC[C@H]1COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
The InChIKey is WMRFBRVGDTWJAV-HFMVLCQYSA-N. The full InChI is InChI=1S/C21H34O10/c1-8(2)21(28)12-10-5-4-9(20(10,3)16(26)17(21)31-18(12)27)7-29-19-15(25)14(24)13(23)11(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t9-,10?,11?,12?,13?,14?,15?,16+,17?,19?,20-,21+/m0/s1.
What are the key properties of (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one?
(5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one has a molecular weight of 446.49 g/mol, XLogP of -1.86, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,11R)-7,11-dihydroxy-6-methyl-11-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one is sourced from PubChem (CID 167346731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).