6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one

C18H28O5 — CID 102068488

IUPAC6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
SMILESC=C1C(OC)=C(OC(C)C)C(OC(C)C)C(=O)C1(O)/C(C)=C\C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)14(21-8)15(22-10(2)3)16(17(18)19)23-11(4)5/h9-11,16,20H,7H2,1-6,8H3/b12-9-
InChIKeySFMDVUYCBRFQDV-XFXZXTDPSA-N
MW324.42 g/mol
LogP2.90
Rot. Bonds6

About 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one

6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one (PubChem CID 102068488) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one.

Molecular Properties

Compound Name6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
PubChem CID102068488
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
SMILESC=C1C(OC)=C(OC(C)C)C(OC(C)C)C(=O)C1(O)/C(C)=C\C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)14(21-8)15(22-10(2)3)16(17(18)19)23-11(4)5/h9-11,16,20H,7H2,1-6,8H3/b12-9-
InChIKeySFMDVUYCBRFQDV-XFXZXTDPSA-N
XLogP2.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Geranyloxy-1-(2-methylpropanoyl)-phloroglucinol
CID 154926385
6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
CID 10687435
(4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10662737
6-Hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohex-3-en-1-one
CID 10781271
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one
CID 10830694
4-Hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one
CID 11047614

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
The IUPAC name of 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one (CID 102068488) is 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one.
What is the SMILES notation for 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
The canonical SMILES for 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one is C=C1C(OC)=C(OC(C)C)C(OC(C)C)C(=O)C1(O)/C(C)=C\C.
What is the InChIKey of 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
The InChIKey is SFMDVUYCBRFQDV-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)14(21-8)15(22-10(2)3)16(17(18)19)23-11(4)5/h9-11,16,20H,7H2,1-6,8H3/b12-9-.
What are the key properties of 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one?
6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one has a molecular weight of 324.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methylidene-2,3-di(propan-2-yloxy)cyclohex-3-en-1-one is sourced from PubChem (CID 102068488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).