(1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

C20H30O5 — CID 162993358

IUPAC(1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCC1=C2[C@H](C/C(C)=C/CC[C@@H](C)[C@@H]3CC[C@](C)(O3)[C@@H](O)[C@@H]2O)OC1=O
InChIInChI=1S/C20H30O5/c1-11-6-5-7-12(2)14-8-9-20(4,25-14)18(22)17(21)16-13(3)19(23)24-15(16)10-11/h6,12,14-15,17-18,21-22H,5,7-10H2,1-4H3/b11-6+/t12-,14+,15+,17-,18+,20+/m1/s1
InChIKeyUBMHMIZHPPOKIP-ZTBAOBPYSA-N
MW350.46 g/mol
LogP2.65
Rot. Bonds

About (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

(1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (PubChem CID 162993358) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.

Molecular Properties

Compound Name(1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
PubChem CID162993358
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCC1=C2[C@H](C/C(C)=C/CC[C@@H](C)[C@@H]3CC[C@](C)(O3)[C@@H](O)[C@@H]2O)OC1=O
InChIInChI=1S/C20H30O5/c1-11-6-5-7-12(2)14-8-9-20(4,25-14)18(22)17(21)16-13(3)19(23)24-15(16)10-11/h6,12,14-15,17-18,21-22H,5,7-10H2,1-4H3/b11-6+/t12-,14+,15+,17-,18+,20+/m1/s1
InChIKeyUBMHMIZHPPOKIP-ZTBAOBPYSA-N
XLogP2.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one with MolForge

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Related Compounds

(1S,2R,8R,10E,14S,15R)-2-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 10936554
[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 101138864
(1S,2S,3S,10Z,14R,15R)-2-hydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadeca-6,10-diene-5,8-dione
CID 163067656
(1R,2R,3S,6S,7S,10E,14R,15R)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione
CID 162991569
(1S,2R,8R,10Z,14R,15R)-1,5,10,14-tetramethyl-7,18-dioxatetracyclo[13.2.1.02,14.04,8]octadeca-4,10-dien-6-one
CID 102010168
(4Z)-4,8-dimethylcyclooct-4-ene-1,2-diol
CID 23092826
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
CID 73293938
(4aR,7S,10aR,11bR)-7-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 177499874
(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 163100018
(4aR,5R,6R,8aR,9aS)-6-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 10911943
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The IUPAC name of (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (CID 162993358) is (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.
What is the SMILES notation for (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The canonical SMILES for (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is CC1=C2[C@H](C/C(C)=C/CC[C@@H](C)[C@@H]3CC[C@](C)(O3)[C@@H](O)[C@@H]2O)OC1=O.
What is the InChIKey of (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The InChIKey is UBMHMIZHPPOKIP-ZTBAOBPYSA-N. The full InChI is InChI=1S/C20H30O5/c1-11-6-5-7-12(2)14-8-9-20(4,25-14)18(22)17(21)16-13(3)19(23)24-15(16)10-11/h6,12,14-15,17-18,21-22H,5,7-10H2,1-4H3/b11-6+/t12-,14+,15+,17-,18+,20+/m1/s1.
What are the key properties of (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
(1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one has a molecular weight of 350.46 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is sourced from PubChem (CID 162993358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).