(4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene

C11H18O3 — CID 102478791

IUPAC(4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene
SMILESCOC1CC[C@@H]2C=C[C@@H](OC)C[C@@H]2O1
InChIInChI=1S/C11H18O3/c1-12-9-5-3-8-4-6-11(13-2)14-10(8)7-9/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9+,10-,11?/m0/s1
InChIKeyPAZOSWCDTQUYFD-JDUUOCRZSA-N
MW198.26 g/mol
LogP1.73
Rot. Bonds2

About (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene

(4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene (PubChem CID 102478791) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene.

Molecular Properties

Compound Name(4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene
PubChem CID102478791
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene
SMILESCOC1CC[C@@H]2C=C[C@@H](OC)C[C@@H]2O1
InChIInChI=1S/C11H18O3/c1-12-9-5-3-8-4-6-11(13-2)14-10(8)7-9/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9+,10-,11?/m0/s1
InChIKeyPAZOSWCDTQUYFD-JDUUOCRZSA-N
XLogP1.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 46855104
(3R,6S)-3-ethyl-1,7-dioxaspiro[5.5]undec-10-ene
CID 101608922
(3R,6R)-3-ethyl-1,7-dioxaspiro[5.5]undec-10-ene
CID 134993637
2-[(Z)-6-[(3R,6R)-6-methoxy-2,3-dimethylcyclohexen-1-yl]hex-3-enoxy]oxane
CID 135050594
(2R,4S,5R)-2-methoxy-3,4,5-trimethyl-6-(2-methylprop-1-enyl)oxane
CID 58241354
(2R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-methoxy-3,6-dihydro-2H-pyran
CID 59026964
(1S,3R,6R,8S,9R,10R)-6,9-dimethyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-ene
CID 60007598
4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
CID 66916438
4,6,6-Trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine
CID 66916573
4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]
CID 66926269
(2S,4S,5R)-2-methoxy-3,4,5-trimethyl-6-(2-methylprop-1-enyl)oxane
CID 68331063
2-(2,6-dimethylhept-5-enyl)-6-methoxy-3,6-dihydro-2H-pyran
CID 68708529

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene?
The IUPAC name of (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene (CID 102478791) is (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene.
What is the SMILES notation for (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene?
The canonical SMILES for (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene is COC1CC[C@@H]2C=C[C@@H](OC)C[C@@H]2O1.
What is the InChIKey of (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene?
The InChIKey is PAZOSWCDTQUYFD-JDUUOCRZSA-N. The full InChI is InChI=1S/C11H18O3/c1-12-9-5-3-8-4-6-11(13-2)14-10(8)7-9/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9+,10-,11?/m0/s1.
What are the key properties of (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene?
(4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene has a molecular weight of 198.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aS)-2,7-dimethoxy-3,4,4a,7,8,8a-hexahydro-2H-chromene is sourced from PubChem (CID 102478791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).