16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione

C26H32O6 — CID 3501312

IUPAC16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione
SMILESCC1(C)OC(=O)C=CC2(C)C1C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321
InChIInChI=1S/C26H32O6/c1-22(2)20-19(28)21(29)25(5)16(23(20,3)9-7-18(27)32-22)6-10-24(4)15(14-8-11-30-13-14)12-17-26(24,25)31-17/h7-9,11,13,15-17,19-20,28H,6,10,12H2,1-5H3
InChIKeyKXIBKDPQXSWDJM-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.78
Rot. Bonds1

About 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione

16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione (PubChem CID 3501312) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione.

Molecular Properties

Compound Name16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione
PubChem CID3501312
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione
SMILESCC1(C)OC(=O)C=CC2(C)C1C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321
InChIInChI=1S/C26H32O6/c1-22(2)20-19(28)21(29)25(5)16(23(20,3)9-7-18(27)32-22)6-10-24(4)15(14-8-11-30-13-14)12-17-26(24,25)31-17/h7-9,11,13,15-17,19-20,28H,6,10,12H2,1-5H3
InChIKeyKXIBKDPQXSWDJM-UHFFFAOYSA-N
XLogP3.78
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione with MolForge

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Related Compounds

[6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 162897368
[(1S,2R,4R,6S,7S,10R,11R,16R,18S)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 101013599
(1R,2R,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 154790325
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
(1R,2R,4S,7S,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 38349717
(1R,2S,4S,7S,8S,11R,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162962091
6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-one
CID 126500263
(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
CID 132516272
(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol
CID 101297609
(1R,2S,4S,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 163038993
(1R,2R,7S,10S,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 129316567
[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162880216

Frequently Asked Questions

What is the IUPAC name of 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione?
The IUPAC name of 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione (CID 3501312) is 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione.
What is the SMILES notation for 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione?
The canonical SMILES for 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione is CC1(C)OC(=O)C=CC2(C)C1C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321.
What is the InChIKey of 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione?
The InChIKey is KXIBKDPQXSWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-22(2)20-19(28)21(29)25(5)16(23(20,3)9-7-18(27)32-22)6-10-24(4)15(14-8-11-30-13-14)12-17-26(24,25)31-17/h7-9,11,13,15-17,19-20,28H,6,10,12H2,1-5H3.
What are the key properties of 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione?
16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione has a molecular weight of 440.54 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione is sourced from PubChem (CID 3501312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).