(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione

C27H42O7 — CID 11826917

IUPAC(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
SMILESC/C=C/CC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)/C=C(\C)[C@@H]2C[C@H](O)C[C@](O)(CC(=O)O1)O2
InChIInChI=1S/C27H42O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h7-8,11,13,19-22,24,28,30,32H,9-10,12,14-16H2,1-6H3/b8-7+,17-11+,18-13+/t19-,20-,21+,22-,24+,27+/m0/s1
InChIKeySLWJHRCOUPNNFJ-UJYAUNKESA-N
MW478.63 g/mol
LogP3.76
Rot. Bonds3

About (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione

(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione (PubChem CID 11826917) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione.

Molecular Properties

Compound Name(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
PubChem CID11826917
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
SMILESC/C=C/CC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)/C=C(\C)[C@@H]2C[C@H](O)C[C@](O)(CC(=O)O1)O2
InChIInChI=1S/C27H42O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h7-8,11,13,19-22,24,28,30,32H,9-10,12,14-16H2,1-6H3/b8-7+,17-11+,18-13+/t19-,20-,21+,22-,24+,27+/m0/s1
InChIKeySLWJHRCOUPNNFJ-UJYAUNKESA-N
XLogP3.76
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione with MolForge

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Related Compounds

(1R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 10073806
(1R,5R,7E,9R,12S,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-propyl-4,19-dioxabicyclo[13.3.1]nonadec-7-ene-3,11-dione
CID 134901460
(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one
CID 163086072
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CID 101429183
2,5-bis(hex-3-enyl)-2,3-dihydrofuran
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CID 162845442
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CID 53238342
3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
CID 102020096
3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione
CID 70209861
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methyl (5S)-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
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(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one
CID 10834264

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
The IUPAC name of (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione (CID 11826917) is (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione.
What is the SMILES notation for (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
The canonical SMILES for (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione is C/C=C/CC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)/C=C(\C)[C@@H]2C[C@H](O)C[C@](O)(CC(=O)O1)O2.
What is the InChIKey of (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
The InChIKey is SLWJHRCOUPNNFJ-UJYAUNKESA-N. The full InChI is InChI=1S/C27H42O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h7-8,11,13,19-22,24,28,30,32H,9-10,12,14-16H2,1-6H3/b8-7+,17-11+,18-13+/t19-,20-,21+,22-,24+,27+/m0/s1.
What are the key properties of (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
(1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione has a molecular weight of 478.63 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7E,9R,12S,13E,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-[(E)-pent-3-enyl]-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione is sourced from PubChem (CID 11826917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).