(2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one

C12H18O3 — CID 101161708

IUPAC(2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
SMILESC=CC[C@@H]1O[C@]2(C)CCCO[C@H]2CC1=O
InChIInChI=1S/C12H18O3/c1-3-5-10-9(13)8-11-12(2,15-10)6-4-7-14-11/h3,10-11H,1,4-8H2,2H3/t10-,11-,12+/m0/s1
InChIKeyOFERCWXDGWKPGB-SDDRHHMPSA-N
MW210.27 g/mol
LogP1.86
Rot. Bonds2

About (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one

(2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one (PubChem CID 101161708) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
PubChem CID101161708
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
SMILESC=CC[C@@H]1O[C@]2(C)CCCO[C@H]2CC1=O
InChIInChI=1S/C12H18O3/c1-3-5-10-9(13)8-11-12(2,15-10)6-4-7-14-11/h3,10-11H,1,4-8H2,2H3/t10-,11-,12+/m0/s1
InChIKeyOFERCWXDGWKPGB-SDDRHHMPSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The IUPAC name of (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one (CID 101161708) is (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one is C=CC[C@@H]1O[C@]2(C)CCCO[C@H]2CC1=O.
What is the InChIKey of (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The InChIKey is OFERCWXDGWKPGB-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-10-9(13)8-11-12(2,15-10)6-4-7-14-11/h3,10-11H,1,4-8H2,2H3/t10-,11-,12+/m0/s1.
What are the key properties of (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
(2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 101161708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).