(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

C13H22O — CID 11030688

IUPAC(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
SMILESC[C@H]1CC[C@@H]2C(C)(C)CC=C[C@]2(C)O1
InChIInChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13-/m0/s1
InChIKeyIVTQSEFLDHBCDZ-LOWVWBTDSA-N
MW194.32 g/mol
LogP3.55
Rot. Bonds

About (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene (PubChem CID 11030688) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene.

Molecular Properties

Compound Name(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
PubChem CID11030688
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
SMILESC[C@H]1CC[C@@H]2C(C)(C)CC=C[C@]2(C)O1
InChIInChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13-/m0/s1
InChIKeyIVTQSEFLDHBCDZ-LOWVWBTDSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
The IUPAC name of (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene (CID 11030688) is (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene.
What is the SMILES notation for (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
The canonical SMILES for (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene is C[C@H]1CC[C@@H]2C(C)(C)CC=C[C@]2(C)O1.
What is the InChIKey of (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
The InChIKey is IVTQSEFLDHBCDZ-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13-/m0/s1.
What are the key properties of (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene has a molecular weight of 194.32 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene is sourced from PubChem (CID 11030688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).