(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

C18H26O7 — CID 11221961

IUPAC(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESC[C@H]1C(=O)C[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](C[C@]2(C)O)[C@@]13O
InChIInChI=1S/C18H26O7/c1-8-10(19)6-9-12(8)13-18(22)11(7-16(9,4)21)24-15(2,3)25-17(18,5)14(20)23-13/h8-9,11-13,21-22H,6-7H2,1-5H3/t8-,9-,11-,12+,13-,16-,17+,18+/m0/s1
InChIKeyUGCZUEWPKJBHQW-VXXMCARESA-N
MW354.40 g/mol
LogP0.55
Rot. Bonds

About (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (PubChem CID 11221961) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.

Molecular Properties

Compound Name(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
PubChem CID11221961
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESC[C@H]1C(=O)C[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](C[C@]2(C)O)[C@@]13O
InChIInChI=1S/C18H26O7/c1-8-10(19)6-9-12(8)13-18(22)11(7-16(9,4)21)24-15(2,3)25-17(18,5)14(20)23-13/h8-9,11-13,21-22H,6-7H2,1-5H3/t8-,9-,11-,12+,13-,16-,17+,18+/m0/s1
InChIKeyUGCZUEWPKJBHQW-VXXMCARESA-N
XLogP0.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The IUPAC name of (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (CID 11221961) is (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.
What is the SMILES notation for (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The canonical SMILES for (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is C[C@H]1C(=O)C[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](C[C@]2(C)O)[C@@]13O.
What is the InChIKey of (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The InChIKey is UGCZUEWPKJBHQW-VXXMCARESA-N. The full InChI is InChI=1S/C18H26O7/c1-8-10(19)6-9-12(8)13-18(22)11(7-16(9,4)21)24-15(2,3)25-17(18,5)14(20)23-13/h8-9,11-13,21-22H,6-7H2,1-5H3/t8-,9-,11-,12+,13-,16-,17+,18+/m0/s1.
What are the key properties of (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione has a molecular weight of 354.40 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is sourced from PubChem (CID 11221961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).