Clerodane 6,7-dione

C43H62O9 — CID 5458784

IUPAC—
SMILESCC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]1(C)CCC[C@]21CO1.CC[C@H](C)CC[C@]1(C)[C@H]2CC(=O)C(=O)[C@H](C)[C@]2(C)CC[C@H]1C
InChIInChI=1S/C23H28O7.C20H34O2/c1-14-9-18(25)23(13-28-15(2)24)20(3,6-4-7-21(23)12-29-21)22(14)10-17(30-19(22)26)16-5-8-27-11-16;1-7-13(2)8-10-19(5)14(3)9-11-20(6)15(4)18(22)16(21)12-17(19)20/h5,8,11,14,17H,4,6-7,9-10,12-13H2,1-3H3;13-15,17H,7-12H2,1-6H3/t14-,17+,20-,21+,22+,23-;13-,14+,15-,17+,19-,20-/m10/s1
InChIKeyKCVKBZOGMQBYCF-ZWAYIDDTSA-N
MW722.96 g/mol
LogP8.42
Rot. Bonds7

About Clerodane 6,7-dione

Clerodane 6,7-dione (PubChem CID 5458784) has the molecular formula C43H62O9 and a molecular weight of 722.96 g/mol.

Molecular Properties

Compound NameClerodane 6,7-dione
PubChem CID5458784
Molecular FormulaC43H62O9
Molecular Weight722.96 g/mol
Exact Mass722.44
IUPAC Name—
SMILESCC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]1(C)CCC[C@]21CO1.CC[C@H](C)CC[C@]1(C)[C@H]2CC(=O)C(=O)[C@H](C)[C@]2(C)CC[C@H]1C
InChIInChI=1S/C23H28O7.C20H34O2/c1-14-9-18(25)23(13-28-15(2)24)20(3,6-4-7-21(23)12-29-21)22(14)10-17(30-19(22)26)16-5-8-27-11-16;1-7-13(2)8-10-19(5)14(3)9-11-20(6)15(4)18(22)16(21)12-17(19)20/h5,8,11,14,17H,4,6-7,9-10,12-13H2,1-3H3;13-15,17H,7-12H2,1-6H3/t14-,17+,20-,21+,22+,23-;13-,14+,15-,17+,19-,20-/m10/s1
InChIKeyKCVKBZOGMQBYCF-ZWAYIDDTSA-N
XLogP8.42
TPSA129.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 102056498
CID 102056498
CID 10765376
CID 10765376
CID 162960872
CID 162960872
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11717723
[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate
CID 14707164
CID 85209523
CID 85209523
CID 11145571
CID 11145571
(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]
CID 166035430
CID 163093052
CID 163093052
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate
CID 162937875
CID 163043055
CID 163043055

Frequently Asked Questions

What is the IUPAC name of Clerodane 6,7-dione?
The IUPAC name of Clerodane 6,7-dione (CID 5458784) is not available.
What is the SMILES notation for Clerodane 6,7-dione?
The canonical SMILES for Clerodane 6,7-dione is CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]1(C)CCC[C@]21CO1.CC[C@H](C)CC[C@]1(C)[C@H]2CC(=O)C(=O)[C@H](C)[C@]2(C)CC[C@H]1C.
What is the InChIKey of Clerodane 6,7-dione?
The InChIKey is KCVKBZOGMQBYCF-ZWAYIDDTSA-N. The full InChI is InChI=1S/C23H28O7.C20H34O2/c1-14-9-18(25)23(13-28-15(2)24)20(3,6-4-7-21(23)12-29-21)22(14)10-17(30-19(22)26)16-5-8-27-11-16;1-7-13(2)8-10-19(5)14(3)9-11-20(6)15(4)18(22)16(21)12-17(19)20/h5,8,11,14,17H,4,6-7,9-10,12-13H2,1-3H3;13-15,17H,7-12H2,1-6H3/t14-,17+,20-,21+,22+,23-;13-,14+,15-,17+,19-,20-/m10/s1.
What are the key properties of Clerodane 6,7-dione?
Clerodane 6,7-dione has a molecular weight of 722.96 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Clerodane 6,7-dione is sourced from PubChem (CID 5458784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).