(4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one

C14H22O4 — CID 139093505

IUPAC(4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)[C@H](C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C14H22O4/c1-9-10(15)5-6-11-13(9,2)8-7-12(16)14(11,17-3)18-4/h7-11,15H,5-6H2,1-4H3/t9-,10-,11-,13+/m1/s1
InChIKeyYGYMXTZOTOWIAI-UZWSLXQKSA-N
MW254.33 g/mol
LogP1.53
Rot. Bonds2

About (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one

(4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one (PubChem CID 139093505) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
PubChem CID139093505
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)[C@H](C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C14H22O4/c1-9-10(15)5-6-11-13(9,2)8-7-12(16)14(11,17-3)18-4/h7-11,15H,5-6H2,1-4H3/t9-,10-,11-,13+/m1/s1
InChIKeyYGYMXTZOTOWIAI-UZWSLXQKSA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
The IUPAC name of (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one (CID 139093505) is (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
The canonical SMILES for (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one is COC1(OC)C(=O)C=C[C@@]2(C)[C@H](C)[C@H](O)CC[C@@H]12.
What is the InChIKey of (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
The InChIKey is YGYMXTZOTOWIAI-UZWSLXQKSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-10(15)5-6-11-13(9,2)8-7-12(16)14(11,17-3)18-4/h7-11,15H,5-6H2,1-4H3/t9-,10-,11-,13+/m1/s1.
What are the key properties of (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one?
(4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R,8aR)-6-hydroxy-1,1-dimethoxy-4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one is sourced from PubChem (CID 139093505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).