(1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one

C20H28O5 — CID 146578213

IUPAC(1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one
SMILESCC1=C[C@]23C(=O)[C@@H](C4OC4(C)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C20H28O5/c1-8-7-19-9(2)6-10-12(17(10,3)4)11(14(19)22)15-18(5,25-15)16(23)20(19,24)13(8)21/h7,9-13,15-16,21,23-24H,6H2,1-5H3/t9-,10?,11+,12-,13+,15?,16-,18?,19+,20-/m1/s1
InChIKeyIQTYIGPUUJIEIG-OEXMPETOSA-N
MW348.44 g/mol
LogP1.05
Rot. Bonds

About (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one

(1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one (PubChem CID 146578213) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one.

Molecular Properties

Compound Name(1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one
PubChem CID146578213
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one
SMILESCC1=C[C@]23C(=O)[C@@H](C4OC4(C)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C20H28O5/c1-8-7-19-9(2)6-10-12(17(10,3)4)11(14(19)22)15-18(5,25-15)16(23)20(19,24)13(8)21/h7,9-13,15-16,21,23-24H,6H2,1-5H3/t9-,10?,11+,12-,13+,15?,16-,18?,19+,20-/m1/s1
InChIKeyIQTYIGPUUJIEIG-OEXMPETOSA-N
XLogP1.05
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one with MolForge

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Related Compounds

(1R,4S,5S,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 125130935
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 14890529
(1S,4S,5R,6R,9S,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 131675184
(4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 56645794
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 118177728
[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 121231384
(4S,5R,6R,14R,16R,18R)-4,5-dihydroxy-3,15,15,18-tetramethyl-8-(2,4,6-trimethylphenyl)-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 56645989
(5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) 2-methylbut-2-enoate
CID 77389706
[(10S,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 173381728
[(1S,4S,5R,6S,9R,10S,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
CID 162819189
(1S,4S,5R,6R,9S,10R,11S,12R,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 119057278
[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
CID 102170523

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one?
The IUPAC name of (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one (CID 146578213) is (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one.
What is the SMILES notation for (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one?
The canonical SMILES for (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one is CC1=C[C@]23C(=O)[C@@H](C4OC4(C)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1C(C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one?
The InChIKey is IQTYIGPUUJIEIG-OEXMPETOSA-N. The full InChI is InChI=1S/C20H28O5/c1-8-7-19-9(2)6-10-12(17(10,3)4)11(14(19)22)15-18(5,25-15)16(23)20(19,24)13(8)21/h7,9-13,15-16,21,23-24H,6H2,1-5H3/t9-,10?,11+,12-,13+,15?,16-,18?,19+,20-/m1/s1.
What are the key properties of (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one?
(1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one has a molecular weight of 348.44 g/mol, XLogP of 1.05, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,10R,11R,15R)-4,5,6-trihydroxy-3,7,12,12,15-pentamethyl-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-16-one is sourced from PubChem (CID 146578213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).