1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one

C29H54O — CID 70879109

IUPAC1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one
SMILESCCCCCCCCCCCCCC(=O)CCCCC1CC[C@H]2C(C)[C@@H](C)C(C)[C@@H]12
InChIInChI=1S/C29H54O/c1-5-6-7-8-9-10-11-12-13-14-15-19-27(30)20-17-16-18-26-21-22-28-24(3)23(2)25(4)29(26)28/h23-26,28-29H,5-22H2,1-4H3/t23-,24?,25?,26?,28+,29+/m1/s1
InChIKeyCRNZPRYQQQOYCT-SRJCPHOFSA-N
MW418.75 g/mol
LogP9.38
Rot. Bonds17

About 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one

1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one (PubChem CID 70879109) has the molecular formula C29H54O and a molecular weight of 418.75 g/mol. Its IUPAC name is 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one.

Molecular Properties

Compound Name1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one
PubChem CID70879109
Molecular FormulaC29H54O
Molecular Weight418.75 g/mol
Exact Mass418.42
IUPAC Name1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one
SMILESCCCCCCCCCCCCCC(=O)CCCCC1CC[C@H]2C(C)[C@@H](C)C(C)[C@@H]12
InChIInChI=1S/C29H54O/c1-5-6-7-8-9-10-11-12-13-14-15-19-27(30)20-17-16-18-26-21-22-28-24(3)23(2)25(4)29(26)28/h23-26,28-29H,5-22H2,1-4H3/t23-,24?,25?,26?,28+,29+/m1/s1
InChIKeyCRNZPRYQQQOYCT-SRJCPHOFSA-N
XLogP9.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione
CID 59435270
1-cyclopropyltritriacontan-16-one
CID 175774225
1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
CID 153430167
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one?
The IUPAC name of 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one (CID 70879109) is 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one.
What is the SMILES notation for 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one?
The canonical SMILES for 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one is CCCCCCCCCCCCCC(=O)CCCCC1CC[C@H]2C(C)[C@@H](C)C(C)[C@@H]12.
What is the InChIKey of 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one?
The InChIKey is CRNZPRYQQQOYCT-SRJCPHOFSA-N. The full InChI is InChI=1S/C29H54O/c1-5-6-7-8-9-10-11-12-13-14-15-19-27(30)20-17-16-18-26-21-22-28-24(3)23(2)25(4)29(26)28/h23-26,28-29H,5-22H2,1-4H3/t23-,24?,25?,26?,28+,29+/m1/s1.
What are the key properties of 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one?
1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one has a molecular weight of 418.75 g/mol, XLogP of 9.38, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one is sourced from PubChem (CID 70879109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).