(3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione

C15H18O4 — CID 162974837

IUPAC(3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
SMILESC=C1C(=O)C=C[C@@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14-,15+/m0/s1
InChIKeyCYMAWWCMMZZOTB-ZCNHVBTFSA-N
MW262.30 g/mol
LogP1.39
Rot. Bonds

About (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione

(3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione (PubChem CID 162974837) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
PubChem CID162974837
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
SMILESC=C1C(=O)C=C[C@@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14-,15+/m0/s1
InChIKeyCYMAWWCMMZZOTB-ZCNHVBTFSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione?
The IUPAC name of (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione (CID 162974837) is (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione.
What is the SMILES notation for (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione?
The canonical SMILES for (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione is C=C1C(=O)C=C[C@@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione?
The InChIKey is CYMAWWCMMZZOTB-ZCNHVBTFSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14-,15+/m0/s1.
What are the key properties of (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione?
(3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione has a molecular weight of 262.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4aR,8aR,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione is sourced from PubChem (CID 162974837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).