(4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one

C11H18O5 — CID 10878954

IUPAC(4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
SMILESCC1(C)O[C@@H]2COC(=O)O[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C11H18O5/c1-10(2)7(12)4-5-11(3)8(15-10)6-14-9(13)16-11/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m1/s1
InChIKeyLAODECCCSWSUIS-XLDPMVHQSA-N
MW230.26 g/mol
LogP1.23
Rot. Bonds

About (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one

(4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (PubChem CID 10878954) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one.

Molecular Properties

Compound Name(4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
PubChem CID10878954
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
SMILESCC1(C)O[C@@H]2COC(=O)O[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C11H18O5/c1-10(2)7(12)4-5-11(3)8(15-10)6-14-9(13)16-11/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m1/s1
InChIKeyLAODECCCSWSUIS-XLDPMVHQSA-N
XLogP1.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The IUPAC name of (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (CID 10878954) is (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one.
What is the SMILES notation for (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The canonical SMILES for (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one is CC1(C)O[C@@H]2COC(=O)O[C@@]2(C)CC[C@H]1O.
What is the InChIKey of (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The InChIKey is LAODECCCSWSUIS-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H18O5/c1-10(2)7(12)4-5-11(3)8(15-10)6-14-9(13)16-11/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m1/s1.
What are the key properties of (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
(4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one has a molecular weight of 230.26 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one is sourced from PubChem (CID 10878954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).