(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

C20H28O5 — CID 163067656

IUPAC(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
SMILESCC1=C2C(=O)C/C(C)=C\CC[C@@H](C)[C@H]3CC[C@](C)(O3)[C@@H](O)[C@H]2OC1=O
InChIInChI=1S/C20H28O5/c1-11-6-5-7-12(2)15-8-9-20(4,25-15)18(22)17-16(14(21)10-11)13(3)19(23)24-17/h6,12,15,17-18,22H,5,7-10H2,1-4H3/b11-6-/t12-,15-,17+,18+,20+/m1/s1
InChIKeyRVBQDBFIFUYZKG-KKBGCLGKSA-N
MW348.44 g/mol
LogP2.86
Rot. Bonds

About (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

(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 (PubChem CID 163067656) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163067656
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(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
SMILESCC1=C2C(=O)C/C(C)=C\CC[C@@H](C)[C@H]3CC[C@](C)(O3)[C@@H](O)[C@H]2OC1=O
InChIInChI=1S/C20H28O5/c1-11-6-5-7-12(2)15-8-9-20(4,25-15)18(22)17-16(14(21)10-11)13(3)19(23)24-17/h6,12,15,17-18,22H,5,7-10H2,1-4H3/b11-6-/t12-,15-,17+,18+,20+/m1/s1
InChIKeyRVBQDBFIFUYZKG-KKBGCLGKSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(6Z,10E,11aS)-3,6,10-trimethyl-5,8,9,11a-tetrahydrocyclodeca[b]furan-2,4-dione
CID 163012607
2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 162852130
(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one
CID 10640478
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(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
(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
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
(4Z)-4,8-dimethylcyclooct-4-ene-1,2-diol
CID 23092826

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C(=O)C/C(C)=C\CC[C@@H](C)[C@H]3CC[C@](C)(O3)[C@@H](O)[C@H]2OC1=O.
What is the InChIKey of (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?
The InChIKey is RVBQDBFIFUYZKG-KKBGCLGKSA-N. The full InChI is InChI=1S/C20H28O5/c1-11-6-5-7-12(2)15-8-9-20(4,25-15)18(22)17-16(14(21)10-11)13(3)19(23)24-17/h6,12,15,17-18,22H,5,7-10H2,1-4H3/b11-6-/t12-,15-,17+,18+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.44 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163067656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).