(3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione

C30H42O4 — CID 89028122

IUPAC(3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione
SMILESC=C(CCOCC1=CCCC=C1)C(=O)[C@H](CC(C)C)C(=C)C(=O)C1=CCC(OC(C)(C)C)C=C1
InChIInChI=1S/C30H42O4/c1-21(2)19-27(28(31)22(3)17-18-33-20-24-11-9-8-10-12-24)23(4)29(32)25-13-15-26(16-14-25)34-30(5,6)7/h9,11-15,21,26-27H,3-4,8,10,16-20H2,1-2,5-7H3/t26?,27-/m1/s1
InChIKeyUFTUGAGMCZRDMW-SSYAZFEXSA-N
MW466.66 g/mol
LogP6.65
Rot. Bonds13

About (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione

(3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione (PubChem CID 89028122) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione.

Molecular Properties

Compound Name(3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione
PubChem CID89028122
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name(3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione
SMILESC=C(CCOCC1=CCCC=C1)C(=O)[C@H](CC(C)C)C(=C)C(=O)C1=CCC(OC(C)(C)C)C=C1
InChIInChI=1S/C30H42O4/c1-21(2)19-27(28(31)22(3)17-18-33-20-24-11-9-8-10-12-24)23(4)29(32)25-13-15-26(16-14-25)34-30(5,6)7/h9,11-15,21,26-27H,3-4,8,10,16-20H2,1-2,5-7H3/t26?,27-/m1/s1
InChIKeyUFTUGAGMCZRDMW-SSYAZFEXSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione with MolForge

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Related Compounds

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(9S,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7-triene-3,10,15-trione
CID 162958487
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CID 162958488
2-[(3R,4R)-3-acetyloxy-6-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexen-1-yl]acetic acid
CID 21729012
methyl 2-[(3R,4R)-3-acetyloxy-6-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexen-1-yl]acetate
CID 21729013
methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 19891742
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(1R,3Z,7R,9E,11S,15S,17R)-11-hydroxy-7-[(E,1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione?
The IUPAC name of (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione (CID 89028122) is (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione.
What is the SMILES notation for (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione?
The canonical SMILES for (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione is C=C(CCOCC1=CCCC=C1)C(=O)[C@H](CC(C)C)C(=C)C(=O)C1=CCC(OC(C)(C)C)C=C1.
What is the InChIKey of (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione?
The InChIKey is UFTUGAGMCZRDMW-SSYAZFEXSA-N. The full InChI is InChI=1S/C30H42O4/c1-21(2)19-27(28(31)22(3)17-18-33-20-24-11-9-8-10-12-24)23(4)29(32)25-13-15-26(16-14-25)34-30(5,6)7/h9,11-15,21,26-27H,3-4,8,10,16-20H2,1-2,5-7H3/t26?,27-/m1/s1.
What are the key properties of (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione?
(3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione has a molecular weight of 466.66 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylidene-1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-dien-1-yl]-3-(2-methylpropyl)heptane-1,4-dione is sourced from PubChem (CID 89028122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).