6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one

C24H32O5 — CID 642937

IUPAC6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC12CCC(O)CC1CCC1C2CCC2(C)C(C34C=CC(=O)OC3O4)CC3OC312
InChIInChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3
InChIKeyJZDMFDWKCWMAMI-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.35
Rot. Bonds1

About 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one

6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 642937) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID642937
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC12CCC(O)CC1CCC1C2CCC2(C)C(C34C=CC(=O)OC3O4)CC3OC312
InChIInChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3
InChIKeyJZDMFDWKCWMAMI-UHFFFAOYSA-N
XLogP3.35
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one with MolForge

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Related Compounds

[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
CID 101244896
[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-[(1R,6R)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
CID 154731852
(1S,6S)-6-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
CID 44559622
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;1,3,5-triazine-2,4,6-triamine
CID 88618459
5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;isoindole-1,3-dione
CID 88652111
3-[(3S,10S,13R,14R,17S)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90049746
(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67680344
(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one
CID 74765910
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
5-(14,18-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one
CID 73028865

Frequently Asked Questions

What is the IUPAC name of 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one (CID 642937) is 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one is CC12CCC(O)CC1CCC1C2CCC2(C)C(C34C=CC(=O)OC3O4)CC3OC312.
What is the InChIKey of 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is JZDMFDWKCWMAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3.
What are the key properties of 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one?
6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 400.52 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 642937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).