[7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate

C25H34O6 — CID 131751601

IUPAC[7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(OC(=O)/C(C)=C/C)C1C2OC(=O)/C(C)=C/C
InChIInChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8+,15-9+
InChIKeySRBBDMVRDLLMJD-VOMDNODZSA-N
MW430.54 g/mol
LogP4.30
Rot. Bonds4

About [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate

[7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 131751601) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate
PubChem CID131751601
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(OC(=O)/C(C)=C/C)C1C2OC(=O)/C(C)=C/C
InChIInChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8+,15-9+
InChIKeySRBBDMVRDLLMJD-VOMDNODZSA-N
XLogP4.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate (CID 131751601) is [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate is C=C1COC(=O)C12CC1(C)C(C)CCC(OC(=O)/C(C)=C/C)C1C2OC(=O)/C(C)=C/C.
What is the InChIKey of [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is SRBBDMVRDLLMJD-VOMDNODZSA-N. The full InChI is InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8+,15-9+.
What are the key properties of [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate?
[7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7a-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 131751601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).