(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one

C19H30O4 — CID 10870995

IUPAC(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)[C@H]3O[C@H]3[C@H]2C1
InChIInChI=1S/C19H30O4/c1-10-3-5-15-14(11(2)18-19(23-18)16(15)7-10)6-4-13-8-12(20)9-17(21)22-13/h10-16,18-20H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1
InChIKeyWKEYEBSTVSVDMF-OVUASUNJSA-N
MW322.45 g/mol
LogP2.92
Rot. Bonds3

About (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 10870995) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID10870995
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)[C@H]3O[C@H]3[C@H]2C1
InChIInChI=1S/C19H30O4/c1-10-3-5-15-14(11(2)18-19(23-18)16(15)7-10)6-4-13-8-12(20)9-17(21)22-13/h10-16,18-20H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1
InChIKeyWKEYEBSTVSVDMF-OVUASUNJSA-N
XLogP2.92
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one (CID 10870995) is (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one is C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)[C@H]3O[C@H]3[C@H]2C1.
What is the InChIKey of (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is WKEYEBSTVSVDMF-OVUASUNJSA-N. The full InChI is InChI=1S/C19H30O4/c1-10-3-5-15-14(11(2)18-19(23-18)16(15)7-10)6-4-13-8-12(20)9-17(21)22-13/h10-16,18-20H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1.
What are the key properties of (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 322.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 10870995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).