(1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C27H50 — CID 90890989

IUPAC(1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC=C(C)[C@@H]1[C@H](C)[C@H](C(C)(C)C)[C@H](C)[C@H]2[C@@H]1[C@@H](C(C)(C)C)[C@@H](C)[C@H]2C(C)(C)C
InChIInChI=1S/C27H50/c1-15(2)19-16(3)22(25(6,7)8)17(4)20-21(19)24(27(12,13)14)18(5)23(20)26(9,10)11/h16-24H,1H2,2-14H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-/m0/s1
InChIKeyQLWHYICKIKKZFT-IAIYJBJBSA-N
MW374.70 g/mol
LogP8.33
Rot. Bonds1

About (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

(1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 90890989) has the molecular formula C27H50 and a molecular weight of 374.70 g/mol. Its IUPAC name is (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name(1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID90890989
Molecular FormulaC27H50
Molecular Weight374.70 g/mol
Exact Mass374.39
IUPAC Name(1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC=C(C)[C@@H]1[C@H](C)[C@H](C(C)(C)C)[C@H](C)[C@H]2[C@@H]1[C@@H](C(C)(C)C)[C@@H](C)[C@H]2C(C)(C)C
InChIInChI=1S/C27H50/c1-15(2)19-16(3)22(25(6,7)8)17(4)20-21(19)24(27(12,13)14)18(5)23(20)26(9,10)11/h16-24H,1H2,2-14H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-/m0/s1
InChIKeyQLWHYICKIKKZFT-IAIYJBJBSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.70
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 90890989) is (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is C=C(C)[C@@H]1[C@H](C)[C@H](C(C)(C)C)[C@H](C)[C@H]2[C@@H]1[C@@H](C(C)(C)C)[C@@H](C)[C@H]2C(C)(C)C.
What is the InChIKey of (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is QLWHYICKIKKZFT-IAIYJBJBSA-N. The full InChI is InChI=1S/C27H50/c1-15(2)19-16(3)22(25(6,7)8)17(4)20-21(19)24(27(12,13)14)18(5)23(20)26(9,10)11/h16-24H,1H2,2-14H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
(1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 374.70 g/mol, XLogP of 8.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 90890989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).