(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one

C20H32O5 — CID 134867126

IUPAC(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
SMILESC[C@@H]1[C@@H]2[C@H](C[C@@H]1C)C(C)(C)C[C@@H]1OC(C)(C)O[C@]3(C)C(=O)O[C@@H]2[C@]13O
InChIInChI=1S/C20H32O5/c1-10-8-12-14(11(10)2)15-20(22)13(9-17(12,3)4)24-18(5,6)25-19(20,7)16(21)23-15/h10-15,22H,8-9H2,1-7H3/t10-,11-,12-,13-,14+,15-,19+,20+/m0/s1
InChIKeyXLCRIJXAEVWWRV-UJBFDBJKSA-N
MW352.47 g/mol
LogP2.89
Rot. Bonds

About (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one

(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one (PubChem CID 134867126) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
PubChem CID134867126
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
SMILESC[C@@H]1[C@@H]2[C@H](C[C@@H]1C)C(C)(C)C[C@@H]1OC(C)(C)O[C@]3(C)C(=O)O[C@@H]2[C@]13O
InChIInChI=1S/C20H32O5/c1-10-8-12-14(11(10)2)15-20(22)13(9-17(12,3)4)24-18(5,6)25-19(20,7)16(21)23-15/h10-15,22H,8-9H2,1-7H3/t10-,11-,12-,13-,14+,15-,19+,20+/m0/s1
InChIKeyXLCRIJXAEVWWRV-UJBFDBJKSA-N
XLogP2.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one with MolForge

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Related Compounds

(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
(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 134866593
(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 134867125
(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 58971253
(1S,2R,3R,4S,6S,7S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 59561873
(1S,2S,3R,6S,7S,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 59561874
(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
CID 134232352
(1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
CID 134493888
(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11610640

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
The IUPAC name of (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one (CID 134867126) is (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one.
What is the SMILES notation for (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
The canonical SMILES for (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one is C[C@@H]1[C@@H]2[C@H](C[C@@H]1C)C(C)(C)C[C@@H]1OC(C)(C)O[C@]3(C)C(=O)O[C@@H]2[C@]13O.
What is the InChIKey of (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
The InChIKey is XLCRIJXAEVWWRV-UJBFDBJKSA-N. The full InChI is InChI=1S/C20H32O5/c1-10-8-12-14(11(10)2)15-20(22)13(9-17(12,3)4)24-18(5,6)25-19(20,7)16(21)23-15/h10-15,22H,8-9H2,1-7H3/t10-,11-,12-,13-,14+,15-,19+,20+/m0/s1.
What are the key properties of (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one?
(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one has a molecular weight of 352.47 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one is sourced from PubChem (CID 134867126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).