1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one

C27H46O5 — CID 134472195

IUPAC1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one
SMILESCC(=O)CC1O[C@@H]2[C@H](C[C@H]1C)O[C@@]1(C[C@@H]2C)C[C@H](C)[C@@H]2O[C@](CC(C)C)(C(C)C)C[C@@H]2O1
InChIInChI=1S/C27H46O5/c1-15(2)11-26(16(3)4)14-23-25(32-26)19(7)13-27(31-23)12-18(6)24-22(30-27)9-17(5)21(29-24)10-20(8)28/h15-19,21-25H,9-14H2,1-8H3/t17-,18+,19+,21?,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyJKCPTJYUJUYQBY-BEGHJZJQSA-N
MW450.66 g/mol
LogP5.54
Rot. Bonds5

About 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one

1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one (PubChem CID 134472195) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one
PubChem CID134472195
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one
SMILESCC(=O)CC1O[C@@H]2[C@H](C[C@H]1C)O[C@@]1(C[C@@H]2C)C[C@H](C)[C@@H]2O[C@](CC(C)C)(C(C)C)C[C@@H]2O1
InChIInChI=1S/C27H46O5/c1-15(2)11-26(16(3)4)14-23-25(32-26)19(7)13-27(31-23)12-18(6)24-22(30-27)9-17(5)21(29-24)10-20(8)28/h15-19,21-25H,9-14H2,1-8H3/t17-,18+,19+,21?,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyJKCPTJYUJUYQBY-BEGHJZJQSA-N
XLogP5.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one?
The IUPAC name of 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one (CID 134472195) is 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one?
The canonical SMILES for 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one is CC(=O)CC1O[C@@H]2[C@H](C[C@H]1C)O[C@@]1(C[C@@H]2C)C[C@H](C)[C@@H]2O[C@](CC(C)C)(C(C)C)C[C@@H]2O1.
What is the InChIKey of 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one?
The InChIKey is JKCPTJYUJUYQBY-BEGHJZJQSA-N. The full InChI is InChI=1S/C27H46O5/c1-15(2)11-26(16(3)4)14-23-25(32-26)19(7)13-27(31-23)12-18(6)24-22(30-27)9-17(5)21(29-24)10-20(8)28/h15-19,21-25H,9-14H2,1-8H3/t17-,18+,19+,21?,22+,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one?
1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one has a molecular weight of 450.66 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,3R,3'aS,4aS,6R,7'S,7'aS,8S,8aS)-3,7',8-trimethyl-2'-(2-methylpropyl)-2'-propan-2-ylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2-yl]propan-2-one is sourced from PubChem (CID 134472195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).