(9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one

C15H16O4 — CID 89012038

IUPAC(9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
SMILESC=C1CC2C(=O)Oc3ccc(OCOC)cc3[C@H]2C1
InChIInChI=1S/C15H16O4/c1-9-5-11-12-7-10(18-8-17-2)3-4-14(12)19-15(16)13(11)6-9/h3-4,7,11,13H,1,5-6,8H2,2H3/t11-,13?/m1/s1
InChIKeyKUJMVZLSZYBMNK-JTDNENJMSA-N
MW260.29 g/mol
LogP2.64
Rot. Bonds3

About (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one

(9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one (PubChem CID 89012038) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name(9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
PubChem CID89012038
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
SMILESC=C1CC2C(=O)Oc3ccc(OCOC)cc3[C@H]2C1
InChIInChI=1S/C15H16O4/c1-9-5-11-12-7-10(18-8-17-2)3-4-14(12)19-15(16)13(11)6-9/h3-4,7,11,13H,1,5-6,8H2,2H3/t11-,13?/m1/s1
InChIKeyKUJMVZLSZYBMNK-JTDNENJMSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
The IUPAC name of (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one (CID 89012038) is (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one.
What is the SMILES notation for (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
The canonical SMILES for (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one is C=C1CC2C(=O)Oc3ccc(OCOC)cc3[C@H]2C1.
What is the InChIKey of (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
The InChIKey is KUJMVZLSZYBMNK-JTDNENJMSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-5-11-12-7-10(18-8-17-2)3-4-14(12)19-15(16)13(11)6-9/h3-4,7,11,13H,1,5-6,8H2,2H3/t11-,13?/m1/s1.
What are the key properties of (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
(9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one has a molecular weight of 260.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one is sourced from PubChem (CID 89012038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).