(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione

About (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione

(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione (PubChem CID 58488738) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione.

Molecular Properties

Compound Name	(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
PubChem CID	58488738
Molecular Formula	C29H36O6
Molecular Weight	480.60 g/mol
Exact Mass	480.25
IUPAC Name	(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
SMILES	CC(=O)C[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
InChI	InChI=1S/C29H36O6/c1-16(30)13-18-14-20-25(2,3)21(31)8-10-26(20,4)19-7-11-27(5)22(17-9-12-33-15-17)34-24(32)23-29(27,35-23)28(18,19)6/h8-10,12,15,18-20,22-23H,7,11,13-14H2,1-6H3/t18-,19-,20+,22?,23-,26-,27+,28-,29-/m1/s1
InChIKey	WFCMNMPRUWRDCJ-UMEHLJGDSA-N
XLogP	5.22
TPSA	86.11 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione?

The IUPAC name of (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione (CID 58488738) is (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione.

What is the SMILES notation for (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione?

The canonical SMILES for (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione is CC(=O)C[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C.

What is the InChIKey of (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione?

The InChIKey is WFCMNMPRUWRDCJ-UMEHLJGDSA-N. The full InChI is InChI=1S/C29H36O6/c1-16(30)13-18-14-20-25(2,3)21(31)8-10-26(20,4)19-7-11-27(5)22(17-9-12-33-15-17)34-24(32)23-29(27,35-23)28(18,19)6/h8-10,12,15,18-20,22-23H,7,11,13-14H2,1-6H3/t18-,19-,20+,22?,23-,26-,27+,28-,29-/m1/s1.

What are the key properties of (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione?

(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione has a molecular weight of 480.60 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione is sourced from PubChem (CID 58488738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).