methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate

C29H42O4 — CID 570766

IUPACmethyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate
SMILESCOC(=O)C1(C)C(CC(=O)c2ccccc2)CCC2C3(C)CCC(C(C)C)OC3CCC21C
InChIInChI=1S/C29H42O4/c1-19(2)23-14-16-27(3)24-13-12-21(18-22(30)20-10-8-7-9-11-20)29(5,26(31)32-6)28(24,4)17-15-25(27)33-23/h7-11,19,21,23-25H,12-18H2,1-6H3
InChIKeyVZYNAMVZYVCYGD-UHFFFAOYSA-N
MW454.65 g/mol
LogP6.47
Rot. Bonds5

About methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate

methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate (PubChem CID 570766) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate
PubChem CID570766
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Namemethyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate
SMILESCOC(=O)C1(C)C(CC(=O)c2ccccc2)CCC2C3(C)CCC(C(C)C)OC3CCC21C
InChIInChI=1S/C29H42O4/c1-19(2)23-14-16-27(3)24-13-12-21(18-22(30)20-10-8-7-9-11-20)29(5,26(31)32-6)28(24,4)17-15-25(27)33-23/h7-11,19,21,23-25H,12-18H2,1-6H3
InChIKeyVZYNAMVZYVCYGD-UHFFFAOYSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate?
The IUPAC name of methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate (CID 570766) is methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate.
What is the SMILES notation for methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate?
The canonical SMILES for methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate is COC(=O)C1(C)C(CC(=O)c2ccccc2)CCC2C3(C)CCC(C(C)C)OC3CCC21C.
What is the InChIKey of methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate?
The InChIKey is VZYNAMVZYVCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4/c1-19(2)23-14-16-27(3)24-13-12-21(18-22(30)20-10-8-7-9-11-20)29(5,26(31)32-6)28(24,4)17-15-25(27)33-23/h7-11,19,21,23-25H,12-18H2,1-6H3.
What are the key properties of methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate?
methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate has a molecular weight of 454.65 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6a,7,10b-trimethyl-8-phenacyl-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromene-7-carboxylate is sourced from PubChem (CID 570766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).