3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate

About 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate

3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate (PubChem CID 10182940) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate.

Molecular Properties

Compound Name	3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
PubChem CID	10182940
Molecular Formula	C28H42O5
Molecular Weight	458.64 g/mol
Exact Mass	458.30
IUPAC Name	3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
SMILES	C=C1/C(=C/C=C2/CCCC3(C)C(COCC(=O)OC(C)(CC)CC)=CCC23)CC(O)CC1O
InChI	InChI=1S/C28H42O5/c1-6-27(4,7-2)33-26(31)18-32-17-22-12-13-24-20(9-8-14-28(22,24)5)10-11-21-15-23(29)16-25(30)19(21)3/h10-12,23-25,29-30H,3,6-9,13-18H2,1-2,4-5H3/b20-10-,21-11+
InChIKey	AYOBXZSYLHDLRL-NGHQTVFFSA-N
XLogP	5.19
TPSA	75.99 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate?

The IUPAC name of 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate (CID 10182940) is 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate.

What is the SMILES notation for 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate?

The canonical SMILES for 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate is C=C1/C(=C/C=C2/CCCC3(C)C(COCC(=O)OC(C)(CC)CC)=CCC23)CC(O)CC1O.

What is the InChIKey of 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate?

The InChIKey is AYOBXZSYLHDLRL-NGHQTVFFSA-N. The full InChI is InChI=1S/C28H42O5/c1-6-27(4,7-2)33-26(31)18-32-17-22-12-13-24-20(9-8-14-28(22,24)5)10-11-21-15-23(29)16-25(30)19(21)3/h10-12,23-25,29-30H,3,6-9,13-18H2,1-2,4-5H3/b20-10-,21-11+.

What are the key properties of 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate?

3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate has a molecular weight of 458.64 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate is sourced from PubChem (CID 10182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).