(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione

C19H26O7 — CID 124871087

IUPAC(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@]34C
InChIInChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9+,10+,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1
InChIKeyKBBRVTNGCNCUCX-QHAOAFGTSA-N
MW366.41 g/mol
LogP-0.59
Rot. Bonds

About (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione

(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione (PubChem CID 124871087) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione.

Molecular Properties

Compound Name(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
PubChem CID124871087
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@]34C
InChIInChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9+,10+,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1
InChIKeyKBBRVTNGCNCUCX-QHAOAFGTSA-N
XLogP-0.59
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione with MolForge

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Related Compounds

(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
CID 162954482
(1S,2R,5R,9S,10S,11S,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
CID 129416156
(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione
CID 162912790
(2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 46236724
(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 10883790
(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione
CID 11035822
(1S,2R,5S,9S,10S,11R,12R,15R)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadec-6-ene-3,8,14-trione
CID 46878902
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
(4,5,8,17-tetrahydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) (E)-2-methylbut-2-enoate
CID 5477912
(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione
CID 44612899
(1S,2S,3S,7R,8S)-3-hydroxy-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
CID 162957422
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 175762017

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione?
The IUPAC name of (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione (CID 124871087) is (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione.
What is the SMILES notation for (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione?
The canonical SMILES for (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione is CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@]34C.
What is the InChIKey of (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione?
The InChIKey is KBBRVTNGCNCUCX-QHAOAFGTSA-N. The full InChI is InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9+,10+,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1.
What are the key properties of (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione?
(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione has a molecular weight of 366.41 g/mol, XLogP of -0.59, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione is sourced from PubChem (CID 124871087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).