(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H37ClO11 — CID 176977167

IUPAC(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(=O)O)c(OCc2ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)cc2)c1Cl
InChIInChI=1S/C34H37ClO11/c1-43-31(25-20-11-17-10-18(13-20)14-21(25)12-17)23-8-4-19(5-9-24(36)37)30(26(23)35)44-15-16-2-6-22(7-3-16)45-34-29(40)27(38)28(39)32(46-34)33(41)42/h2-9,17-18,20-21,27-29,32,34,38-40H,10-15H2,1H3,(H,36,37)(H,41,42)/b9-5+,31-25-/t17?,18?,20?,21?,27?,28-,29?,32?,34+/m0/s1
InChIKeyOJUPCLNIEKPYFQ-WAZXSMPYSA-N
MW657.11 g/mol
LogP4.10
Rot. Bonds10

About (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176977167) has the molecular formula C34H37ClO11 and a molecular weight of 657.11 g/mol. Its IUPAC name is (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID176977167
Molecular FormulaC34H37ClO11
Molecular Weight657.11 g/mol
Exact Mass656.20
IUPAC Name(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(=O)O)c(OCc2ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)cc2)c1Cl
InChIInChI=1S/C34H37ClO11/c1-43-31(25-20-11-17-10-18(13-20)14-21(25)12-17)23-8-4-19(5-9-24(36)37)30(26(23)35)44-15-16-2-6-22(7-3-16)45-34-29(40)27(38)28(39)32(46-34)33(41)42/h2-9,17-18,20-21,27-29,32,34,38-40H,10-15H2,1H3,(H,36,37)(H,41,42)/b9-5+,31-25-/t17?,18?,20?,21?,27?,28-,29?,32?,34+/m0/s1
InChIKeyOJUPCLNIEKPYFQ-WAZXSMPYSA-N
XLogP4.10
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.11
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176977167) is (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(=O)O)c(OCc2ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)cc2)c1Cl.
What is the InChIKey of (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OJUPCLNIEKPYFQ-WAZXSMPYSA-N. The full InChI is InChI=1S/C34H37ClO11/c1-43-31(25-20-11-17-10-18(13-20)14-21(25)12-17)23-8-4-19(5-9-24(36)37)30(26(23)35)44-15-16-2-6-22(7-3-16)45-34-29(40)27(38)28(39)32(46-34)33(41)42/h2-9,17-18,20-21,27-29,32,34,38-40H,10-15H2,1H3,(H,36,37)(H,41,42)/b9-5+,31-25-/t17?,18?,20?,21?,27?,28-,29?,32?,34+/m0/s1.
What are the key properties of (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 657.11 g/mol, XLogP of 4.10, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176977167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).