(2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one

C31H56O7Si — CID 134942492

IUPAC(2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one
SMILESCC1C2CCC(C)(O2)OC1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H]1CC=C(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C31H56O7Si/c1-17(2)39(18(3)4,19(5)6)35-16-24-12-13-25(36-30(24)34)20(7)27(32)22(9)28(33)23(10)29-21(8)26-14-15-31(11,37-26)38-29/h12,17-23,25-29,32-33H,13-16H2,1-11H3/t20-,21?,22+,23+,25+,26?,27-,28+,29?,31?/m0/s1
InChIKeyHQAUMJVATFUSNS-JEBLMENPSA-N
MW568.87 g/mol
LogP5.98
Rot. Bonds12

About (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one

(2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one (PubChem CID 134942492) has the molecular formula C31H56O7Si and a molecular weight of 568.87 g/mol. Its IUPAC name is (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one
PubChem CID134942492
Molecular FormulaC31H56O7Si
Molecular Weight568.87 g/mol
Exact Mass568.38
IUPAC Name(2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one
SMILESCC1C2CCC(C)(O2)OC1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H]1CC=C(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C31H56O7Si/c1-17(2)39(18(3)4,19(5)6)35-16-24-12-13-25(36-30(24)34)20(7)27(32)22(9)28(33)23(10)29-21(8)26-14-15-31(11,37-26)38-29/h12,17-23,25-29,32-33H,13-16H2,1-11H3/t20-,21?,22+,23+,25+,26?,27-,28+,29?,31?/m0/s1
InChIKeyHQAUMJVATFUSNS-JEBLMENPSA-N
XLogP5.98
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one (CID 134942492) is (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one is CC1C2CCC(C)(O2)OC1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H]1CC=C(CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O1.
What is the InChIKey of (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one?
The InChIKey is HQAUMJVATFUSNS-JEBLMENPSA-N. The full InChI is InChI=1S/C31H56O7Si/c1-17(2)39(18(3)4,19(5)6)35-16-24-12-13-25(36-30(24)34)20(7)27(32)22(9)28(33)23(10)29-21(8)26-14-15-31(11,37-26)38-29/h12,17-23,25-29,32-33H,13-16H2,1-11H3/t20-,21?,22+,23+,25+,26?,27-,28+,29?,31?/m0/s1.
What are the key properties of (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one?
(2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one has a molecular weight of 568.87 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3R,4R,5R,6R)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3,5-dihydroxy-4-methylheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134942492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).