(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

C27H32O7 — CID 92858091

IUPAC(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2/CC[C@@H](C)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H32O7/c1-16-8-9-19(10-17-12-21(29-2)26(33-6)22(13-17)30-3)25(28)20(16)11-18-14-23(31-4)27(34-7)24(15-18)32-5/h10-16H,8-9H2,1-7H3/b19-10-,20-11+/t16-/m1/s1
InChIKeyNISOQKGHYYAZDL-VCUSOXRVSA-N
MW468.55 g/mol
LogP5.20
Rot. Bonds8

About (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 92858091) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID92858091
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2/CC[C@@H](C)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H32O7/c1-16-8-9-19(10-17-12-21(29-2)26(33-6)22(13-17)30-3)25(28)20(16)11-18-14-23(31-4)27(34-7)24(15-18)32-5/h10-16H,8-9H2,1-7H3/b19-10-,20-11+/t16-/m1/s1
InChIKeyNISOQKGHYYAZDL-VCUSOXRVSA-N
XLogP5.20
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (CID 92858091) is (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2/CC[C@@H](C)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC.
What is the InChIKey of (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is NISOQKGHYYAZDL-VCUSOXRVSA-N. The full InChI is InChI=1S/C27H32O7/c1-16-8-9-19(10-17-12-21(29-2)26(33-6)22(13-17)30-3)25(28)20(16)11-18-14-23(31-4)27(34-7)24(15-18)32-5/h10-16H,8-9H2,1-7H3/b19-10-,20-11+/t16-/m1/s1.
What are the key properties of (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 468.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 92858091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).