(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one

C20H30O5 — CID 102580394

IUPAC(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one
SMILESC=C1CC[C@@]2(C)[C@H](C)[C@@H](O)C=C(C(=O)[C@H]3O[C@]3(C)CC[C@@H]1O)[C@]2(C)O
InChIInChI=1S/C20H30O5/c1-11-6-8-18(3)12(2)15(22)10-13(20(18,5)24)16(23)17-19(4,25-17)9-7-14(11)21/h10,12,14-15,17,21-22,24H,1,6-9H2,2-5H3/t12-,14+,15+,17-,18+,19-,20+/m1/s1
InChIKeyPHIPURFHHJFSRS-CQZAWUERSA-N
MW350.46 g/mol
LogP1.90
Rot. Bonds

About (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one

(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one (PubChem CID 102580394) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one.

Molecular Properties

Compound Name(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one
PubChem CID102580394
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one
SMILESC=C1CC[C@@]2(C)[C@H](C)[C@@H](O)C=C(C(=O)[C@H]3O[C@]3(C)CC[C@@H]1O)[C@]2(C)O
InChIInChI=1S/C20H30O5/c1-11-6-8-18(3)12(2)15(22)10-13(20(18,5)24)16(23)17-19(4,25-17)9-7-14(11)21/h10,12,14-15,17,21-22,24H,1,6-9H2,2-5H3/t12-,14+,15+,17-,18+,19-,20+/m1/s1
InChIKeyPHIPURFHHJFSRS-CQZAWUERSA-N
XLogP1.90
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.90
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 (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one with MolForge

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Related Compounds

(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
CID 46197043
(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224744
(3S,5R,8E,12R,13R,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224745
methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
CID 162858645
5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
CID 162814856
(1S,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 98079466
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 157385514
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
CID 162901617
(4S,5E,7S)-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-ene-1,4-diol
CID 177427018
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one?
The IUPAC name of (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one (CID 102580394) is (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one.
What is the SMILES notation for (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one?
The canonical SMILES for (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one is C=C1CC[C@@]2(C)[C@H](C)[C@@H](O)C=C(C(=O)[C@H]3O[C@]3(C)CC[C@@H]1O)[C@]2(C)O.
What is the InChIKey of (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one?
The InChIKey is PHIPURFHHJFSRS-CQZAWUERSA-N. The full InChI is InChI=1S/C20H30O5/c1-11-6-8-18(3)12(2)15(22)10-13(20(18,5)24)16(23)17-19(4,25-17)9-7-14(11)21/h10,12,14-15,17,21-22,24H,1,6-9H2,2-5H3/t12-,14+,15+,17-,18+,19-,20+/m1/s1.
What are the key properties of (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one?
(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one has a molecular weight of 350.46 g/mol, XLogP of 1.90, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one is sourced from PubChem (CID 102580394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).