methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate

C19H24O4 — CID 102076048

IUPACmethyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)C[C@@H]1C(=C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C19H24O4/c1-10(2)12-6-7-19(4)14(12)9-13-15(23-19)8-11(3)16(17(13)20)18(21)22-5/h8,14,20H,6-7,9H2,1-5H3/t14-,19+/m1/s1
InChIKeyPERUIEMWXAPXHS-KUHUBIRLSA-N
MW316.40 g/mol
LogP3.93
Rot. Bonds1

About methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate

methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate (PubChem CID 102076048) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate
PubChem CID102076048
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namemethyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)C[C@@H]1C(=C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C19H24O4/c1-10(2)12-6-7-19(4)14(12)9-13-15(23-19)8-11(3)16(17(13)20)18(21)22-5/h8,14,20H,6-7,9H2,1-5H3/t14-,19+/m1/s1
InChIKeyPERUIEMWXAPXHS-KUHUBIRLSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate?
The IUPAC name of methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate (CID 102076048) is methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate.
What is the SMILES notation for methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate?
The canonical SMILES for methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate is COC(=O)c1c(C)cc2c(c1O)C[C@@H]1C(=C(C)C)CC[C@]1(C)O2.
What is the InChIKey of methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate?
The InChIKey is PERUIEMWXAPXHS-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H24O4/c1-10(2)12-6-7-19(4)14(12)9-13-15(23-19)8-11(3)16(17(13)20)18(21)22-5/h8,14,20H,6-7,9H2,1-5H3/t14-,19+/m1/s1.
What are the key properties of methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate?
methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9aR)-8-hydroxy-3a,6-dimethyl-1-propan-2-ylidene-2,3,9,9a-tetrahydrocyclopenta[b]chromene-7-carboxylate is sourced from PubChem (CID 102076048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).