(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

C21H28O5 — CID 122221348

IUPAC(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(CCC(=O)C(=C)CO)C1=CC[C@@]2([C@H]1CC3=C(O2)CC[C@@H](C3=O)O)C
InChIInChI=1S/C21H28O5/c1-12(4-5-17(23)13(2)11-22)14-8-9-21(3)16(14)10-15-19(26-21)7-6-18(24)20(15)25/h8,12,16,18,22,24H,2,4-7,9-11H2,1,3H3/t12?,16-,18-,21+/m0/s1
InChIKeyAUMFYIVCRMIHNZ-SDXJXCEMSA-N
MW360.40 g/mol
LogP1.10
Rot. Bonds6

About (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 122221348) has the molecular formula C21H28O5 and a molecular weight of 360.40 g/mol. Its IUPAC name is (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID122221348
Molecular FormulaC21H28O5
Molecular Weight360.40 g/mol
Exact Mass360.19
IUPAC Name(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(CCC(=O)C(=C)CO)C1=CC[C@@]2([C@H]1CC3=C(O2)CC[C@@H](C3=O)O)C
InChIInChI=1S/C21H28O5/c1-12(4-5-17(23)13(2)11-22)14-8-9-21(3)16(14)10-15-19(26-21)7-6-18(24)20(15)25/h8,12,16,18,22,24H,2,4-7,9-11H2,1,3H3/t12?,16-,18-,21+/m0/s1
InChIKeyAUMFYIVCRMIHNZ-SDXJXCEMSA-N
XLogP1.10
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity701

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one with MolForge

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Related Compounds

7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 6443493
Tricycloalternarene 1b
CID 101936007
Tricycloalternarene 3a
CID 15720100
Pestaloficiol G/H
CID 46883379
(3aR,7R,9aS)-7-hydroxy-1-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 73350930
(E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal
CID 73355414
Phomopsone A
CID 156582436
Tricycloalternarene 3b
CID 5324232
Tricycloalternarene 4b
CID 10759906
Tricycloalternarene 10b
CID 100943916
Tricycloalternarene 7b
CID 100943920
Tricycloalternarene 6a
CID 100943921

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 122221348) is (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is CC(CCC(=O)C(=C)CO)C1=CC[C@@]2([C@H]1CC3=C(O2)CC[C@@H](C3=O)O)C.
What is the InChIKey of (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is AUMFYIVCRMIHNZ-SDXJXCEMSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(4-5-17(23)13(2)11-22)14-8-9-21(3)16(14)10-15-19(26-21)7-6-18(24)20(15)25/h8,12,16,18,22,24H,2,4-7,9-11H2,1,3H3/t12?,16-,18-,21+/m0/s1.
What are the key properties of (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 360.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 122221348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).