(E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione

C31H39ClO11 — CID 146998828

IUPAC(E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione
SMILESCCC(=O)CC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C31H39ClO11/c1-3-20(34)13-21(35)6-4-17-5-7-22(24(32)28(17)41-29-27(38)26(37)25(36)23(14-33)40-29)31(39-2)30(42-43-31)18-9-15-8-16(11-18)12-19(30)10-15/h4-7,15-16,18-19,23,25-27,29,33,36-38H,3,8-14H2,1-2H3/b6-4+/t15?,16?,18?,19?,23?,25-,26-,27?,29-,30?,31?/m0/s1
InChIKeyARQGWCKTJGLJKG-KHEIUVNLSA-N
MW623.10 g/mol
LogP2.43
Rot. Bonds10

About (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione

(E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione (PubChem CID 146998828) has the molecular formula C31H39ClO11 and a molecular weight of 623.10 g/mol. Its IUPAC name is (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione.

Molecular Properties

Compound Name(E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione
PubChem CID146998828
Molecular FormulaC31H39ClO11
Molecular Weight623.10 g/mol
Exact Mass622.22
IUPAC Name(E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione
SMILESCCC(=O)CC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C31H39ClO11/c1-3-20(34)13-21(35)6-4-17-5-7-22(24(32)28(17)41-29-27(38)26(37)25(36)23(14-33)40-29)31(39-2)30(42-43-31)18-9-15-8-16(11-18)12-19(30)10-15/h4-7,15-16,18-19,23,25-27,29,33,36-38H,3,8-14H2,1-2H3/b6-4+/t15?,16?,18?,19?,23?,25-,26-,27?,29-,30?,31?/m0/s1
InChIKeyARQGWCKTJGLJKG-KHEIUVNLSA-N
XLogP2.43
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.10
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione?
The IUPAC name of (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione (CID 146998828) is (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione.
What is the SMILES notation for (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione?
The canonical SMILES for (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione is CCC(=O)CC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione?
The InChIKey is ARQGWCKTJGLJKG-KHEIUVNLSA-N. The full InChI is InChI=1S/C31H39ClO11/c1-3-20(34)13-21(35)6-4-17-5-7-22(24(32)28(17)41-29-27(38)26(37)25(36)23(14-33)40-29)31(39-2)30(42-43-31)18-9-15-8-16(11-18)12-19(30)10-15/h4-7,15-16,18-19,23,25-27,29,33,36-38H,3,8-14H2,1-2H3/b6-4+/t15?,16?,18?,19?,23?,25-,26-,27?,29-,30?,31?/m0/s1.
What are the key properties of (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione?
(E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione has a molecular weight of 623.10 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hept-1-ene-3,5-dione is sourced from PubChem (CID 146998828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).