(3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione

C29H42O6 — CID 122192394

IUPAC(3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)C[C@@]4(C(=O)O[C@@H]5C[C@@H]6[C@@H](CC[C@H](C)O)[C@@H]6C[C@@H]54)[C@@H]3C[C@H]12
InChIInChI=1S/C29H42O6/c1-14(30)5-7-17-12-29(25-11-19-16(3)26(32)34-24(19)13-28(17,25)4)22-9-20-18(8-6-15(2)31)21(20)10-23(22)35-27(29)33/h14-15,17-25,30-31H,3,5-13H2,1-2,4H3/t14?,15-,17-,18-,19+,20-,21+,22-,23+,24+,25+,28+,29-/m0/s1
InChIKeyHDHAFLPMEFZPKI-SYNCWSQBSA-N
MW486.65 g/mol
LogP4.03
Rot. Bonds6

About (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione

(3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione (PubChem CID 122192394) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione.

Molecular Properties

Compound Name(3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione
PubChem CID122192394
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name(3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)C[C@@]4(C(=O)O[C@@H]5C[C@@H]6[C@@H](CC[C@H](C)O)[C@@H]6C[C@@H]54)[C@@H]3C[C@H]12
InChIInChI=1S/C29H42O6/c1-14(30)5-7-17-12-29(25-11-19-16(3)26(32)34-24(19)13-28(17,25)4)22-9-20-18(8-6-15(2)31)21(20)10-23(22)35-27(29)33/h14-15,17-25,30-31H,3,5-13H2,1-2,4H3/t14?,15-,17-,18-,19+,20-,21+,22-,23+,24+,25+,28+,29-/m0/s1
InChIKeyHDHAFLPMEFZPKI-SYNCWSQBSA-N
XLogP4.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione?
The IUPAC name of (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione (CID 122192394) is (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione.
What is the SMILES notation for (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione?
The canonical SMILES for (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione is C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)C[C@@]4(C(=O)O[C@@H]5C[C@@H]6[C@@H](CC[C@H](C)O)[C@@H]6C[C@@H]54)[C@@H]3C[C@H]12.
What is the InChIKey of (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione?
The InChIKey is HDHAFLPMEFZPKI-SYNCWSQBSA-N. The full InChI is InChI=1S/C29H42O6/c1-14(30)5-7-17-12-29(25-11-19-16(3)26(32)34-24(19)13-28(17,25)4)22-9-20-18(8-6-15(2)31)21(20)10-23(22)35-27(29)33/h14-15,17-25,30-31H,3,5-13H2,1-2,4H3/t14?,15-,17-,18-,19+,20-,21+,22-,23+,24+,25+,28+,29-/m0/s1.
What are the key properties of (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione?
(3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione has a molecular weight of 486.65 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,3'aR,4aS,4'aR,5S,5aR,6aR,7'S,7'aR,8'aR)-7'-(3-hydroxybutyl)-5-[(3S)-3-hydroxybutyl]-7'a-methyl-3'-methylidenespiro[4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f][1]benzofuran-3,5'-4,4a,6,7,8,8a-hexahydro-3aH-cyclopenta[f][1]benzofuran]-2,2'-dione is sourced from PubChem (CID 122192394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).