1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide

C30H42-2 — CID 134837632

IUPAC1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide
SMILESCC(C)C1C[C@H]([c-]2ccc3c2CCCC3)[C@@H](C(C)C)CC1c1cc[c-]2c1CCCC2
InChIInChI=1S/C30H42/c1-19(2)27-17-30(26-16-14-22-10-6-8-12-24(22)26)28(20(3)4)18-29(27)25-15-13-21-9-5-7-11-23(21)25/h13-16,19-20,27-30H,5-12,17-18H2,1-4H3/q-2/t27-,28?,29-,30?/m1/s1
InChIKeyMAVLOCKSQZMKAG-KVVPPISDSA-N
MW402.67 g/mol
LogP8.09
Rot. Bonds4

About 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide

1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide (PubChem CID 134837632) has the molecular formula C30H42-2 and a molecular weight of 402.67 g/mol. Its IUPAC name is 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide.

Molecular Properties

Compound Name1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide
PubChem CID134837632
Molecular FormulaC30H42-2
Molecular Weight402.67 g/mol
Exact Mass402.33
IUPAC Name1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide
SMILESCC(C)C1C[C@H]([c-]2ccc3c2CCCC3)[C@@H](C(C)C)CC1c1cc[c-]2c1CCCC2
InChIInChI=1S/C30H42/c1-19(2)27-17-30(26-16-14-22-10-6-8-12-24(22)26)28(20(3)4)18-29(27)25-15-13-21-9-5-7-11-23(21)25/h13-16,19-20,27-30H,5-12,17-18H2,1-4H3/q-2/t27-,28?,29-,30?/m1/s1
InChIKeyMAVLOCKSQZMKAG-KVVPPISDSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide?
The IUPAC name of 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide (CID 134837632) is 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide.
What is the SMILES notation for 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide?
The canonical SMILES for 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide is CC(C)C1C[C@H]([c-]2ccc3c2CCCC3)[C@@H](C(C)C)CC1c1cc[c-]2c1CCCC2.
What is the InChIKey of 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide?
The InChIKey is MAVLOCKSQZMKAG-KVVPPISDSA-N. The full InChI is InChI=1S/C30H42/c1-19(2)27-17-30(26-16-14-22-10-6-8-12-24(22)26)28(20(3)4)18-29(27)25-15-13-21-9-5-7-11-23(21)25/h13-16,19-20,27-30H,5-12,17-18H2,1-4H3/q-2/t27-,28?,29-,30?/m1/s1.
What are the key properties of 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide?
1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide has a molecular weight of 402.67 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2,5-di(propan-2-yl)-4-(4,5,6,7-tetrahydroinden-3a-id-1-yl)cyclohexyl]-4,5,6,7-tetrahydroinden-1-ide is sourced from PubChem (CID 134837632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).