(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol

C18H30O11 — CID 101032493

IUPAC(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol
SMILESCC1(C)OC[C@H]2O[C@@H]3O[C@H]4[C@H](OC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O1)[C@@H](O)C(O)O[C@@H]4CO
InChIInChI=1S/C18H30O11/c1-17(2)23-6-8-11(27-17)9(20)14-16(25-8)26-12-7(5-19)24-15(22)10(21)13(12)28-18(3,4)29-14/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9+,10-,11-,12-,13-,14-,15?,16-/m1/s1
InChIKeyCZKXXKBRGJJDPK-WCWHLQTLSA-N
MW422.43 g/mol
LogP-1.80
Rot. Bonds1

About (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol

(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol (PubChem CID 101032493) has the molecular formula C18H30O11 and a molecular weight of 422.43 g/mol. Its IUPAC name is (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol.

Molecular Properties

Compound Name(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol
PubChem CID101032493
Molecular FormulaC18H30O11
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol
SMILESCC1(C)OC[C@H]2O[C@@H]3O[C@H]4[C@H](OC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O1)[C@@H](O)C(O)O[C@@H]4CO
InChIInChI=1S/C18H30O11/c1-17(2)23-6-8-11(27-17)9(20)14-16(25-8)26-12-7(5-19)24-15(22)10(21)13(12)28-18(3,4)29-14/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9+,10-,11-,12-,13-,14-,15?,16-/m1/s1
InChIKeyCZKXXKBRGJJDPK-WCWHLQTLSA-N
XLogP-1.80
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol with MolForge

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Related Compounds

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CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
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(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 170264987
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(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
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(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
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(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol?
The IUPAC name of (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol (CID 101032493) is (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol.
What is the SMILES notation for (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol?
The canonical SMILES for (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol is CC1(C)OC[C@H]2O[C@@H]3O[C@H]4[C@H](OC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O1)[C@@H](O)C(O)O[C@@H]4CO.
What is the InChIKey of (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol?
The InChIKey is CZKXXKBRGJJDPK-WCWHLQTLSA-N. The full InChI is InChI=1S/C18H30O11/c1-17(2)23-6-8-11(27-17)9(20)14-16(25-8)26-12-7(5-19)24-15(22)10(21)13(12)28-18(3,4)29-14/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9+,10-,11-,12-,13-,14-,15?,16-/m1/s1.
What are the key properties of (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol?
(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol has a molecular weight of 422.43 g/mol, XLogP of -1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol is sourced from PubChem (CID 101032493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).